(1R,2R,4S)-2-(2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 119527
• Molecular Formular: C17H24O2
• Molecular Mass: 260.37126
• Monoisotopic Mass: 260.17763001
• SMILES: [C@]1([C@]2(C[C@H](C1(C)C)CC2)C)(c1c(OC)cccc1)O
• Canonical SMILES: COc1ccccc1[C@@]1(O)[C@]2(C)CC[C@@H](C1(C)C)C2
• InChI: InChI=1S/C17H24O2/c1-15(2)12-9-10-16(3,11-12)17(15,18)13-7-5-6-8-14(13)19-4/h5-8,12,18H,9-11H2,1-4H3/t12-,16+,17-/m0/s1
• InChIKey: SGISQVBZQSXLCD-VUCTXSBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S)-2-(2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1R,2R,4S)-2-(2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: (1R,2R,4S)-2-(2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

Database IDs

• PubChem SID: 162107827
• PubChem CID: 830898

CALCULATED PROPERTIES

• Acid pKa: 13.2514105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6359358
• LogD (pH = 7.4): 3.6359353
• Log P: 3.635936
• Molar Refractivity: 76.1257 cm^3
• Polarizability: 30.42477 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true