4-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)phenol

• ChemBase ID: 187456
• Molecular Formular: C16H22O2
• Molecular Mass: 246.34468
• Monoisotopic Mass: 246.16197994
• SMILES: C12(C(C(CC1Oc1ccc(cc1)O)CC2)(C)C)C
• Canonical SMILES: CC12CCC(C2(C)C)CC1Oc1ccc(cc1)O
• InChI: InChI=1S/C16H22O2/c1-15(2)11-8-9-16(15,3)14(10-11)18-13-6-4-12(17)5-7-13/h4-7,11,14,17H,8-10H2,1-3H3
• InChIKey: NFLFBCDLNLYLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243366
• PubChem CID: 4299378

CALCULATED PROPERTIES

• Acid pKa: 9.917474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0200276
• LogD (pH = 7.4): 4.018734
• Log P: 4.0200443
• Molar Refractivity: 71.5551 cm^3
• Polarizability: 28.570543 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds