Consensus flow list

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

fo-e37de77114d56c4a

Identity

Type
Neutral molecule
CAS
204254-84-2
EC
606-548-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

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

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VSLJKWHERQGBEK-GMTAPVOTSA-N
InChI2D string chemrof:inchi2d_string 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
Isomeric SMILES string chemrof:isomeric_smiles_string CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1
IUPAC name chemrof:IUPAC_name Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
Molecular formula chemrof:molecular_formula C13H20O7S
Molecular mass chemrof:molecular_mass 320.363
Monoisotopic mass chemrof:monoisotopic_mass 320.092974
SMILES string chemrof:smiles_string CCOC(=O)C1=CC2OC(C)(C)OC2C(OS(C)(=O)=O)C1

Known URLs

2

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=204254-84-2 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9948980 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
c35ff690-0d61-40c9-aef7-6d26ac8fe4fd Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3f12ec5b-cc9d-4f8c-ae49-35492e76fca8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
10f83f95-18e2-4b80-9b1d-e0c2047b86f5 Environmental → Air → Indoor EF 3.1 kg 2
9cd0ac3d-7cbc-4e51-8eb4-ff6516d8ac25 Environmental → Air → Long-term EF 3.1 kg 0
4ac816c8-9826-4b94-96de-8cd36bd5e4d1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9a0d9bee-36d5-4aab-814e-e0f9e635a6e7 Environmental → Air → Unknown EF 3.1 kg 2
023a6866-6c9f-492d-8ae6-9ca7184d3334 Environmental → Ground → Agricultural EF 3.1 kg 2
f18fe488-801d-4741-9235-2d584e7ec651 Environmental → Ground → Non-agricultural EF 3.1 kg 2
c6bb5f52-b069-48d0-823e-fe5db061ce57 Environmental → Ground → Unknown EF 3.1 kg 2
9f888594-d612-40ca-8ddc-c58180aba7be Environmental → Water → Long-term EF 3.1 kg 0
326ebae6-90b8-41ab-8016-471628123dc0 Environmental → Water → Ocean EF 3.1 kg 2
77b2a2ac-39c4-4a96-939a-2373491d6111 Environmental → Water → Surface water EF 3.1 kg 2
3b574fe2-a1a2-4f09-95bd-d636fbdd5178 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate",
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  ],
  "altLabel": [
    {
      "@value": "1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, (3aR,7R,7aR)-",
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    {
      "@value": "1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, [3aR-(3aα,7α,7aα)]-",
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      "@value": "Ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylate",
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