(1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol

C20H34O3 — CID 162985440

IUPAC(1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
SMILESC[C@@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@](C)(O)/C=C/C1
InChIInChI=1S/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3/b10-6+,11-8+/t14-,15+,16-,17+,19-,20+/m0/s1
InChIKeyCINFXKCUQDROKC-ZEGGZHBHSA-N
MW322.49 g/mol
LogP3.44
Rot. Bonds1

About (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol

(1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol (PubChem CID 162985440) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol.

Molecular Properties

Compound Name(1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
PubChem CID162985440
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
SMILESC[C@@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@](C)(O)/C=C/C1
InChIInChI=1S/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3/b10-6+,11-8+/t14-,15+,16-,17+,19-,20+/m0/s1
InChIKeyCINFXKCUQDROKC-ZEGGZHBHSA-N
XLogP3.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol with MolForge

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Related Compounds

(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2,4-dimethylcyclohex-4-ene-1,3-diol
CID 44555479
(1R,3aS,7aR)-1-[(2R)-6-deuteriooxy-6-methylheptan-2-yl]-4-[(Z)-2-[(3S,5R)-3,5-dideuteriooxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroindene
CID 45484859
(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropyl)-4-methylcyclohex-4-ene-1,3-diol
CID 45484890
(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
CID 46211176
(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol
CID 45484898
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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol?
The IUPAC name of (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol (CID 162985440) is (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol.
What is the SMILES notation for (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol?
The canonical SMILES for (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol is C[C@@H]1/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@@H](O)C[C@](C)(O)/C=C/C1.
What is the InChIKey of (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol?
The InChIKey is CINFXKCUQDROKC-ZEGGZHBHSA-N. The full InChI is InChI=1S/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3/b10-6+,11-8+/t14-,15+,16-,17+,19-,20+/m0/s1.
What are the key properties of (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol?
(1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol has a molecular weight of 322.49 g/mol, XLogP of 3.44, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4E,6S,8E,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol is sourced from PubChem (CID 162985440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).