4,5-dimethyl-2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

• ChemBase ID: 209627
• Molecular Formular: C18H32O
• Molecular Mass: 264.44608
• Monoisotopic Mass: 264.24531564
• SMILES: C12(C(C3CC(C(CC3O)C)C)CC(C1(C)C)CC2)C
• Canonical SMILES: OC1CC(C)C(CC1C1CC2C(C1(C)CC2)(C)C)C
• InChI: InChI=1S/C18H32O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h11-16,19H,6-10H2,1-5H3
• InChIKey: UNCFQTHQEXAQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol
• IUPAC Traditional name: 4,5-dimethyl-2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

Database IDs

• PubChem SID: 164265537
• PubChem CID: 4835705

CALCULATED PROPERTIES

• Acid pKa: 19.6168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3741293
• LogD (pH = 7.4): 4.3741293
• Log P: 4.3741293
• Molar Refractivity: 80.1875 cm^3
• Polarizability: 32.336975 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds