Consensus flow list

(-)-(3ar,5as,9as,9br)-3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]furan

fo-5dcbd74743aa9a0b

Identity

Type
NeutralMolecule
CAS
6790-58-5
EC
229-861-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (-)-(3ar,5as,9as,9br)-3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]furan

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

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string YPZUZOLGGMJZJO-LQKXBSAESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C)CCC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
IUPAC name chemrof:IUPAC_name (-)-(3ar,5as,9as,9br)-3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]furan
Molecular formula chemrof:molecular_formula C16H28O
Molecular mass chemrof:molecular_mass 236.399
Monoisotopic mass chemrof:monoisotopic_mass 236.214016, 236.21402
SMILES string chemrof:smiles_string CC1(C)CCCC2(C)C1CCC1(C)OCCC12

Known URLs

22

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=6790-58-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78307 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.027.147 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.9032756.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0047113 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL496447 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/K60YJF1E9A enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/TD34B3O8M9 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0036831 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J14.107K enrich_references.pubchem_identifier_url
patent patent:EP2438182 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10857465 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/17416571 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22959531 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23113661 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25846965 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/27581945 enrich_references.chebi_xrefs
reaxys reaxys:81615 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2557381 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q2793438 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Ambroxan enrich_references.chebi_xrefs
Wikipedia https://en.wikipedia.org/wiki/Ambroxide enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
94b3f7cb-9b7a-4225-ab22-313089ead7d9 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0a4ac690-461a-4ef9-8c8b-110e3f91902a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f39b79f8-3efa-4a66-9274-c71b38c7bc30 Environmental → Air → Indoor EF 3.1 kg 2
a3332aaa-6d2a-4b85-bcab-66dfc43ef96c Environmental → Air → Long-term EF 3.1 kg 0
0017b28d-af88-421a-875f-13ff28b4b500 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5aebd1bf-a788-4da6-95aa-33184741cf78 Environmental → Air → Unknown EF 3.1 kg 2
79f98f7f-1590-4895-a857-2acabd071f1d Environmental → Ground → Agricultural EF 3.1 kg 2
88ec4caf-4802-4337-b78c-bbd748af100f Environmental → Ground → Non-agricultural EF 3.1 kg 2
adf79951-23dd-4773-b7ed-051a1ee339ae Environmental → Ground → Unknown EF 3.1 kg 2
9522b0b5-a042-4f0c-8003-fd604ef74a5c Environmental → Water → Long-term EF 3.1 kg 0
ba5c2387-f7f0-4256-b90d-79d8d70cd75d Environmental → Water → Ocean EF 3.1 kg 2
740e0c28-a6ba-48e8-ab82-b92533469cf6 Environmental → Water → Surface water EF 3.1 kg 2
08cd2c20-7a70-4847-8093-46658d17296a 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": "(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]furan",
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      "@value": "8alpha,12-Oxido-13,14,15,16-tetranorlabdane",
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      "@value": "Ambrafuran",
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