Consensus flow list

(1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl (2r,5r)-5-hydroxy-1,3-oxathiolane-2-carboxylate

fo-1c85a11f62ecf936

Identity

Type
NeutralMolecule
CAS
147126-62-3
EC
604-569-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl (2r,5r)-5-hydroxy-1,3-oxathiolane-2-carboxylate

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

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KXKDZLRTIFHOHW-CYRBOEJBSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H24O4S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14-15H,4-7H2,1-3H3/t9-,10+,11-,12-,14-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@@H](O)CS1
IUPAC name chemrof:IUPAC_name (1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl (2r,5r)-5-hydroxy-1,3-oxathiolane-2-carboxylate
Molecular formula chemrof:molecular_formula C14H24O4S
Molecular mass chemrof:molecular_mass 288.409
Monoisotopic mass chemrof:monoisotopic_mass 288.13953
SMILES string chemrof:smiles_string CC1CCC(C(C)C)C(OC(=O)C2OC(O)CS2)C1

Known URLs

6

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=147126-62-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.124.450 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90933035 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.246.487F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15383325 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72480784 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5f257020-dee2-4065-83fe-970635016c83 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
a1220173-d0bc-4023-a653-69b8801d01b7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
94d02961-f783-4979-b627-81af6241d453 Environmental → Air → Indoor EF 3.1 kg 4
cfdb6ccd-2e03-469d-96fe-b11668f9e54f Environmental → Air → Long-term EF 3.1 kg 0
598b3860-3815-4230-947c-f954268c8193 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
143c04d0-3f5c-47cb-8444-89a3526e5b6b Environmental → Air → Unknown EF 3.1 kg 4
1940c16e-a78d-4bb7-ac0d-2b6e26f6022b Environmental → Ground → Agricultural EF 3.1 kg 4
f1ec7eee-510f-4417-bc1f-5498579231c5 Environmental → Ground → Non-agricultural EF 3.1 kg 4
24ae9436-3a49-4e80-9f08-c251b0a87572 Environmental → Ground → Unknown EF 3.1 kg 4
fd8b0bbe-6af8-47e0-8846-5645a3c0822c Environmental → Water → Long-term EF 3.1 kg 0
e9270d52-8397-4cc8-888e-107f4129ef65 Environmental → Water → Ocean EF 3.1 kg 4
e1e1d71a-18c6-4e4c-ad91-b2425d1d526a Environmental → Water → Surface water EF 3.1 kg 4
7e805117-64c2-4a96-ab3f-62e9c27d3f15 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-1c85a11f62ecf936",
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    {
      "@value": "(1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl (2r,5r)-5-hydroxy-1,3-oxathiolane-2-carboxylate",
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  ],
  "altLabel": [
    {
      "@value": "(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2R,5R)-5-hydroxy-1,3-oxathiolane-2-carboxylate",
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    },
    {
      "@value": "(2R,5R)-((1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl) 5-hydroxy-1,3-oxathiolane-2-carboxylate",
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      }
    },
    {
      "@value": "1,3-Oxathiolane-2-carboxylic acid, 5-hydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2R,5R)-",
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