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

• ChemBase ID: 182713
• Molecular Formular: C25H38O3
• Molecular Mass: 386.56742
• Monoisotopic Mass: 386.28209508
• SMILES: C1(=C2CCCCC2)C(=O)[C@@H](C[C@@H]2C(=O)C(=C3CCCCC3)CCC2)CCC1.O
• Canonical SMILES: O=C1[C@H](CCCC1=C1CCCCC1)C[C@H]1CCCC(=C2CCCCC2)C1=O.O
• InChI: InChI=1S/C25H36O2.H2O/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;1H2/t20-,21-;/m1./s1
• InChIKey: YLSACXWZJLPFQT-MUCZFFFMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238623
• PubChem CID: 16395516

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

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds