(3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol

C20H34O2 — CID 71459530

IUPAC(3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)CC[C@]3(C)CC[C@]12CO
InChIInChI=1S/C20H34O2/c1-14(2)15-5-6-17-16-7-8-19(4,22)11-9-18(16,3)10-12-20(15,17)13-21/h7-8,14-17,21-22H,5-6,9-13H2,1-4H3/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyLFQXIQANLOWZLO-JIFZMYKYSA-N
MW306.49 g/mol
LogP4.16
Rot. Bonds2

About (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol

(3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol (PubChem CID 71459530) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol.

Molecular Properties

Compound Name(3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol
PubChem CID71459530
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol
SMILESCC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)CC[C@]3(C)CC[C@]12CO
InChIInChI=1S/C20H34O2/c1-14(2)15-5-6-17-16-7-8-19(4,22)11-9-18(16,3)10-12-20(15,17)13-21/h7-8,14-17,21-22H,5-6,9-13H2,1-4H3/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyLFQXIQANLOWZLO-JIFZMYKYSA-N
XLogP4.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol with MolForge

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Related Compounds

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CID 473141
7alpha,25-Dihydroxycholesterol
CID 11954197
7Alpha-Hydroxycholesterol
CID 107722
7alpha,27-Dihydroxycholesterol
CID 440985
7beta,25-Dihydroxycholesterol
CID 473142
Cholesta-4,6-dien-3-ol, (3beta)-
CID 14795191
7beta,27-Dihydroxycholesterol
CID 52931518
(24S)-cholest-5-ene-3beta,7alpha,24-triol
CID 11954196
(25R)-cholest-5-ene-3beta,7alpha,26-triol
CID 15907756
14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol
CID 5318414
7-Hydroxycholesterol
CID 15571093
Lawsaritol
CID 14890646

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol?
The IUPAC name of (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol (CID 71459530) is (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol.
What is the SMILES notation for (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol?
The canonical SMILES for (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol is CC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@](C)(O)CC[C@]3(C)CC[C@]12CO.
What is the InChIKey of (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol?
The InChIKey is LFQXIQANLOWZLO-JIFZMYKYSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)15-5-6-17-16-7-8-19(4,22)11-9-18(16,3)10-12-20(15,17)13-21/h7-8,14-17,21-22H,5-6,9-13H2,1-4H3/t15-,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol?
(3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol has a molecular weight of 306.49 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,8R,10aS,10bS)-3a-(hydroxymethyl)-5a,8-dimethyl-3-propan-2-yl-2,3,4,5,6,7,10a,10b-octahydro-1H-cyclohepta[e]inden-8-ol is sourced from PubChem (CID 71459530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).