2-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase ID: 119211
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: C1(OC([C@@H]2C[C@H]1C(=CC2)C)(C)C)c1c(O)cccc1
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2(C)C)c1ccccc1O
• InChI: InChI=1S/C17H22O2/c1-11-8-9-12-10-14(11)16(19-17(12,2)3)13-6-4-5-7-15(13)18/h4-8,12,14,16,18H,9-10H2,1-3H3/t12-,14-,16?/m1/s1
• InChIKey: LIKHVQFAUNUPDS-OJDRRSAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC Traditional name: 2-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• Synonyms: 2-((1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)phenol

Database IDs

• PubChem SID: 162107791
• PubChem CID: 16394500

CALCULATED PROPERTIES

• Acid pKa: 9.081945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.744857
• LogD (pH = 7.4): 3.7360857
• Log P: 3.74497
• Molar Refractivity: 77.6158 cm^3
• Polarizability: 30.188423 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true