(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone

C15H22O2 — CID 13100176

IUPAC(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone
SMILESO=C([C@@H](O)C1CCCCC1)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H22O2/c16-14(11-4-2-1-3-5-11)15(17)13-9-10-6-7-12(13)8-10/h6-7,10-14,16H,1-5,8-9H2/t10-,12+,13-,14-/m0/s1
InChIKeyPHMJJNANVHFZIS-GHYVTOPFSA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds3

About (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone

(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone (PubChem CID 13100176) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone.

Molecular Properties

Compound Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone
PubChem CID13100176
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone
SMILESO=C([C@@H](O)C1CCCCC1)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H22O2/c16-14(11-4-2-1-3-5-11)15(17)13-9-10-6-7-12(13)8-10/h6-7,10-14,16H,1-5,8-9H2/t10-,12+,13-,14-/m0/s1
InChIKeyPHMJJNANVHFZIS-GHYVTOPFSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,6S,7R,8R)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 162661405
1-Bicyclo[2.2.1]hept-5-en-2-yl-2-hydroxyethanone
CID 362194
(1R,2S,6S,7R,8S)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 11805300
6-Hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 72784755
(1S,2R,6R,7S,8R)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 11019417
(1R,2S,6R,7R,8S)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 131004253
(6S)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 134973798
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone
CID 134979365
1-[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone
CID 134980831
(1R,4S,5S,7S)-7-hydroxy-1-methyl-3-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-8-one
CID 164681044
1-Bicyclo[2.2.1]hept-5-EN-2-YL-4-hydroxybutan-2-one
CID 44150704
2-Hydroxy-1-(1-methylbicyclo[2.2.1]hept-5-en-2-yl)propan-1-one
CID 556689

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone?
The IUPAC name of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone (CID 13100176) is (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone.
What is the SMILES notation for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone?
The canonical SMILES for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone is O=C([C@@H](O)C1CCCCC1)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone?
The InChIKey is PHMJJNANVHFZIS-GHYVTOPFSA-N. The full InChI is InChI=1S/C15H22O2/c16-14(11-4-2-1-3-5-11)15(17)13-9-10-6-7-12(13)8-10/h6-7,10-14,16H,1-5,8-9H2/t10-,12+,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone?
(2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone has a molecular weight of 234.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyclohexyl-2-hydroxyethanone is sourced from PubChem (CID 13100176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).