2-methyl-6-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

• ChemBase ID: 208961
• Molecular Formular: C17H24O
• Molecular Mass: 244.37186
• Monoisotopic Mass: 244.18271539
• SMILES: C12C(c3c(c(ccc3)C)O)CC(C(C1C)(C)C)C2
• Canonical SMILES: CC1C2CC(C1(C)C)CC2c1cccc(c1O)C
• InChI: InChI=1S/C17H24O/c1-10-6-5-7-13(16(10)18)15-9-12-8-14(15)11(2)17(12,3)4/h5-7,11-12,14-15,18H,8-9H2,1-4H3
• InChIKey: SIGXUQHUFHAALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• IUPAC Traditional name: 2-methyl-6-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

Database IDs

• PubChem SID: 164264871
• PubChem CID: 4834958

CALCULATED PROPERTIES

• Acid pKa: 10.810412
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.837918
• LogD (pH = 7.4): 4.8377523
• Log P: 4.83792
• Molar Refractivity: 75.538 cm^3
• Polarizability: 29.607891 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