(1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol

C20H34O2 — CID 162902534

IUPAC(1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
SMILESC/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2C[C@H](O)/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,17-18,21-22H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,18+,19-,20+/m0/s1
InChIKeyVVZAWRAWPMNAAR-WKLPUWINSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds1

About (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol

(1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol (PubChem CID 162902534) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol.

Molecular Properties

Compound Name(1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
PubChem CID162902534
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
SMILESC/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2C[C@H](O)/C(C)=C/CC1
InChIInChI=1S/C20H34O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,17-18,21-22H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,18+,19-,20+/m0/s1
InChIKeyVVZAWRAWPMNAAR-WKLPUWINSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol with MolForge

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Launch Full Analysis

Related Compounds

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(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,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
poricotriol A
CID 51042623
17-Hydroxycyclooctatin, (rel)-
CID 52937079
Trichocarane B
CID 10682391
(3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-ol
CID 50986101
(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
poricotriol G
CID 51039395
1alpha,25-dihydroxy-14-epiprevitamin D3/1alpha,25-dihydroxy-14-epiprecholecalciferol
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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol?
The IUPAC name of (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol (CID 162902534) is (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol.
What is the SMILES notation for (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol?
The canonical SMILES for (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol is C/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2C[C@H](O)/C(C)=C/CC1.
What is the InChIKey of (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol?
The InChIKey is VVZAWRAWPMNAAR-WKLPUWINSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,17-18,21-22H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,18+,19-,20+/m0/s1.
What are the key properties of (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol?
(1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5E,9E,11S,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol is sourced from PubChem (CID 162902534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).