2-methyl-6-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol; 2-methyl-6-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

• ChemBase ID: 209875
• Molecular Formular: C34H60O2
• Molecular Mass: 500.839
• Monoisotopic Mass: 500.45933116
• SMILES: C12(C(C3C(C(CCC3)C)O)CC(C1(C)C)CC2)C.C12C(C3C(C(CCC3)C)O)CC(C(C1C)(C)C)C2
• Canonical SMILES: OC1C(C)CCCC1C1CC2C(C1(C)CC2)(C)C.OC1C(C)CCCC1C1CC2CC1C(C2(C)C)C
• InChI: InChI=1S/2C17H30O/c1-10-6-5-7-13(16(10)18)15-9-12-8-14(15)11(2)17(12,3)4;1-11-6-5-7-13(15(11)18)14-10-12-8-9-17(14,4)16(12,2)3/h10-16,18H,5-9H2,1-4H3;11-15,18H,5-10H2,1-4H3
• InChIKey: QDSYCOWBTJDDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol; 2-methyl-6-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol
• IUPAC Traditional name: 2-methyl-6-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol; 2-methyl-6-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-ol

Database IDs

• PubChem SID: 164265785
• PubChem CID: 16403003

CALCULATED PROPERTIES

• Acid pKa: 19.83538
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.165064
• LogD (pH = 7.4): 4.165064
• Log P: 4.165064
• Molar Refractivity: 75.5619 cm^3
• Polarizability: 30.491377 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds