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

• ChemBase ID: 119666
• Molecular Formular: C16H22O
• Molecular Mass: 230.34528
• Monoisotopic Mass: 230.16706532
• SMILES: C12C(CC(C(C1C)(C)C)C2)c1c(O)cccc1
• Canonical SMILES: CC1C2CC(C1(C)C)CC2c1ccccc1O
• InChI: InChI=1S/C16H22O/c1-10-13-8-11(16(10,2)3)9-14(13)12-6-4-5-7-15(12)17/h4-7,10-11,13-14,17H,8-9H2,1-3H3
• InChIKey: RJZHQMOKFMOSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• IUPAC Traditional name: 2-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• Synonyms: 2-((1R,2S,4R,6S)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl)phenol

Database IDs

• PubChem SID: 162107721
• PubChem CID: 3097596

CALCULATED PROPERTIES

• Acid pKa: 10.4514675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.324494
• LogD (pH = 7.4): 4.3241153
• Log P: 4.3244987
• Molar Refractivity: 70.4968 cm^3
• Polarizability: 27.840721 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