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Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

UUID 10f83f95-18e2-4b80-9b1d-e0c2047b86f5
Flow Object IDfo-e37de77114d56c4a
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 204254-84-2
EC Numbers 606-548-2
prefLabel
Language Value Provenance
en Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
altLabel
Language Value Provenance
en 1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, (3a<em>R</em>,7<em>R</em>,7a<em>R</em>)-
en 1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, [3a<em>R</em>-(3aα,7α,7aα)]-
en Ethyl (3a<em>R</em>,7<em>R</em>,7a<em>R</em>)-3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-1,3-benzodioxole-5-carboxylate
en Ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydrobenzo[<em>d</em>][1,3]dioxole-5-carboxylate
en Ethyl 3,4-<em>O</em>-isopropylidene-5-<em>O</em>-methanesulfonylshikimate
References
Shared Properties
Predicate Value
InChIKey PRRFQXHAXJDWGV-JHJVBQTASA-N, VSLJKWHERQGBEK-GMTAPVOTSA-N, VSLJKWHERQGBEK-UHFFFAOYSA-N
InChI InChI=1S/C13H20O7S/c1-5-17-12(14)8-6-9-11(19-13(2,3)18-9)10(7-8)20-21(4,15)16/h6,9-11H,5,7H2,1-4H3, InChI=1S/C13H20O7S/c1-5-17-12(14)8-6-9-11(19-13(2,3)18-9)10(7-8)20-21(4,15)16/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1, InChI=1S/C15H24O5S/c1-7-17-14(16)10-8-11-13(19-15(2,3)18-11)12(9-10)20-21(4,5)6/h8,11-13H,4-5,7,9H2,1-3,6H3/t11-,12-,13-/m1/s1
IUPAC name (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylene)-lambda6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid ethyl ester, (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylene)persulfuranyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid ethyl ester, (3aR,7R,7aR)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid ethyl ester, 2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid ethyl ester, ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylene)-lambda6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate, ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-lambda6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate, ethyl (3aR,7R,7aR)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate, ethyl 2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
Molecular formula C13H20O7S, C15H24O5S
SMILES CCOC(=O)C1=CC2C(C(C1)OS(=C)(=C)C)OC(O2)(C)C, CCOC(=O)C1=CC2C(C(C1)OS(=O)(=O)C)OC(O2)(C)C, CCOC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OS(=C)(=C)C)OC(O2)(C)C, CCOC(=O)C1=C[C@@H]2[C@H]([C@@H](C1)OS(=O)(=O)C)OC(O2)(C)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 10f83f95-18e2-4b80-9b1d-e0c2047b86f5 ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate Emissions/Emissions to air/Emissions to air, indoor kg exactMatch

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 consensus_match group_key=ethyl(3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate||dimension=Environmental > media=Ground > geography=Agricultural; cas=204254-84-2; added Common Chemistry CAS names as altLabel: 1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, (3a<em>R</em>,7<em>R</em>,7a<em>R</em>)-, 1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, [3a<em>R</em>-(3aα,7α,7aα)]-, Ethyl (3a<em>R</em>,7<em>R</em>,7a<em>R</em>)-3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-1,3-benzodioxole-5-carboxylate, Ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydrobenzo[<em>d</em>][1,3]dioxole-5-carboxylate, Ethyl 3,4-<em>O</em>-isopropylidene-5-<em>O</em>-methanesulfonylshikimate; object_uuid=fo-e37de77114d56c4a
cas_match_labels 1 consensus_match group_key=ethyl(3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=[]; cas_sources={'204254-84-2': []}; assigned CAS labels from group consensus; object_uuid=fo-e37de77114d56c4a: {'204254-84-2': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
indoorUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, (3a<em>R</em>,7<em>R</em>,7a<em>R</em>)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:204254-84-2', 'https://commonchemistry.cas.org/detail?cas_rn=204254-84-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, [3a<em>R</em>-(3aα,7α,7aα)]-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:204254-84-2', 'https://commonchemistry.cas.org/detail?cas_rn=204254-84-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ethyl (3a<em>R</em>,7<em>R</em>,7a<em>R</em>)-3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-1,3-benzodioxole-5-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:204254-84-2', 'https://commonchemistry.cas.org/detail?cas_rn=204254-84-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydrobenzo[<em>d</em>][1,3]dioxole-5-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:204254-84-2', 'https://commonchemistry.cas.org/detail?cas_rn=204254-84-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ethyl 3,4-<em>O</em>-isopropylidene-5-<em>O</em>-methanesulfonylshikimate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:204254-84-2', 'https://commonchemistry.cas.org/detail?cas_rn=204254-84-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=ethyl(3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate||dimension=Environmental > media=Ground > geography=Agricultural; cas=204254-84-2; added Common Chemistry CAS names as altLabel: 1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, (3a<em>R</em>,7<em>R</em>,7a<em>R</em>)-, 1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, [3a<em>R</em>-(3aα,7α,7aα)]-, Ethyl (3a<em>R</em>,7<em>R</em>,7a<em>R</em>)-3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-1,3-benzodioxole-5-carboxylate, Ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydrobenzo[<em>d</em>][1,3]dioxole-5-carboxylate, Ethyl 3,4-<em>O</em>-isopropylidene-5-<em>O</em>-methanesulfonylshikimate; object_uuid=fo-e37de77114d56c4a
cas_match_labels None {'204254-84-2': 'exactMatch'} group_key=ethyl(3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=[]; cas_sources={'204254-84-2': []}; assigned CAS labels from group consensus; object_uuid=fo-e37de77114d56c4a: {'204254-84-2': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "(3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylene)persulfuranyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid ethyl ester",
        "(3aR,7R,7aR)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid ethyl ester",
        "2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid ethyl ester",
        "ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylene)-lambda6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate",
        "ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[methyl(dimethylidene)-lambda6-sulfanyl]oxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate",
        "ethyl (3aR,7R,7aR)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate",
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