2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

• ChemBase ID: 119523
• Molecular Formular: C16H22O
• Molecular Mass: 230.34528
• Monoisotopic Mass: 230.16706532
• SMILES: C12(C(CC(C1(C)C)CC2)c1c(O)cccc1)C
• Canonical SMILES: Oc1ccccc1C1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C16H22O/c1-15(2)11-8-9-16(15,3)13(10-11)12-6-4-5-7-14(12)17/h4-7,11,13,17H,8-10H2,1-3H3
• InChIKey: XBIZMMUVXBULNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• IUPAC Traditional name: 2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• Synonyms: 2-((1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)phenol

Database IDs

• PubChem SID: 162107980
• PubChem CID: 4834325

CALCULATED PROPERTIES

• Acid pKa: 10.43659
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3375216
• LogD (pH = 7.4): 4.33713
• Log P: 4.337527
• Molar Refractivity: 70.4233 cm^3
• Polarizability: 27.840538 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