(1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol

C20H32O — CID 162917887

IUPAC(1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol
SMILESCC1=CCC2=CC[C@@H](C(C)C)[C@]2(C)C[C@@H](O)/C(C)=C/CC1
InChIInChI=1S/C20H32O/c1-14(2)18-12-11-17-10-9-15(3)7-6-8-16(4)19(21)13-20(17,18)5/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3/b15-9?,16-8+/t18-,19+,20+/m0/s1
InChIKeyCPCDVXPRDTVABD-TTYGVMLXSA-N
MW288.48 g/mol
LogP5.42
Rot. Bonds1

About (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol

(1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol (PubChem CID 162917887) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol.

Molecular Properties

Compound Name(1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol
PubChem CID162917887
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol
SMILESCC1=CCC2=CC[C@@H](C(C)C)[C@]2(C)C[C@@H](O)/C(C)=C/CC1
InChIInChI=1S/C20H32O/c1-14(2)18-12-11-17-10-9-15(3)7-6-8-16(4)19(21)13-20(17,18)5/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3/b15-9?,16-8+/t18-,19+,20+/m0/s1
InChIKeyCPCDVXPRDTVABD-TTYGVMLXSA-N
XLogP5.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol?
The IUPAC name of (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol (CID 162917887) is (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol.
What is the SMILES notation for (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol?
The canonical SMILES for (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol is CC1=CCC2=CC[C@@H](C(C)C)[C@]2(C)C[C@@H](O)/C(C)=C/CC1.
What is the InChIKey of (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol?
The InChIKey is CPCDVXPRDTVABD-TTYGVMLXSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)18-12-11-17-10-9-15(3)7-6-8-16(4)19(21)13-20(17,18)5/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3/b15-9?,16-8+/t18-,19+,20+/m0/s1.
What are the key properties of (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol?
(1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol has a molecular weight of 288.48 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol is sourced from PubChem (CID 162917887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).