(6R)-2-cyclohexylidene-6-{[(1S)-3-cyclohexylidene-2-oxocyclohexyl]methyl}cyclohexan-1-one

• ChemBase ID: 186310
• Molecular Formular: C25H36O2
• Molecular Mass: 368.55214
• Monoisotopic Mass: 368.27153039
• SMILES: C1(=C2CCCCC2)C(=O)[C@H](C[C@@H]2C(=O)C(=C3CCCCC3)CCC2)CCC1
• Canonical SMILES: O=C1[C@H](CCCC1=C1CCCCC1)C[C@@H]1CCCC(=C2CCCCC2)C1=O
• InChI: InChI=1S/C25H36O2/c26-24-20(13-7-15-22(24)18-9-3-1-4-10-18)17-21-14-8-16-23(25(21)27)19-11-5-2-6-12-19/h20-21H,1-17H2/t20-,21+
• InChIKey: BXVNLOQSERTELE-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-2-cyclohexylidene-6-{[(1S)-3-cyclohexylidene-2-oxocyclohexyl]methyl}cyclohexan-1-one
• IUPAC Traditional name: (6R)-2-cyclohexylidene-6-{[(1S)-3-cyclohexylidene-2-oxocyclohexyl]methyl}cyclohexan-1-one

Database IDs

• PubChem SID: 164242220
• PubChem CID: 1801398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.0566344
• LogD (pH = 7.4): 7.0566344
• Log P: 7.0566344
• Molar Refractivity: 111.909 cm^3
• Polarizability: 43.538063 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds