(1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one

C15H22O2 — CID 11859076

IUPAC(1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one
SMILESCC1(C)[C@@H]2CC/C(CO)=C\CCC(=O)/C=C\[C@@H]21
InChIInChI=1S/C15H22O2/c1-15(2)13-8-6-11(10-16)4-3-5-12(17)7-9-14(13)15/h4,7,9,13-14,16H,3,5-6,8,10H2,1-2H3/b9-7-,11-4+/t13-,14+/m1/s1
InChIKeyCCKOKTXAGCPTTB-IVCYCYMQSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds1

About (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one

(1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one (PubChem CID 11859076) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one.

Molecular Properties

Compound Name(1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one
PubChem CID11859076
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one
SMILESCC1(C)[C@@H]2CC/C(CO)=C\CCC(=O)/C=C\[C@@H]21
InChIInChI=1S/C15H22O2/c1-15(2)13-8-6-11(10-16)4-3-5-12(17)7-9-14(13)15/h4,7,9,13-14,16H,3,5-6,8,10H2,1-2H3/b9-7-,11-4+/t13-,14+/m1/s1
InChIKeyCCKOKTXAGCPTTB-IVCYCYMQSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one?
The IUPAC name of (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one (CID 11859076) is (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one.
What is the SMILES notation for (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one?
The canonical SMILES for (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one is CC1(C)[C@@H]2CC/C(CO)=C\CCC(=O)/C=C\[C@@H]21.
What is the InChIKey of (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one?
The InChIKey is CCKOKTXAGCPTTB-IVCYCYMQSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2)13-8-6-11(10-16)4-3-5-12(17)7-9-14(13)15/h4,7,9,13-14,16H,3,5-6,8,10H2,1-2H3/b9-7-,11-4+/t13-,14+/m1/s1.
What are the key properties of (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one?
(1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one has a molecular weight of 234.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,7E,11R)-8-(hydroxymethyl)-12,12-dimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one is sourced from PubChem (CID 11859076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).