2-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase ID: 185541
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: C1([C@H]2C(=CC([C@H](C2C)CO1)C)C)c1c(O)cccc1
• Canonical SMILES: CC1=CC(C)[C@@H]2C([C@H]1C(OC2)c1ccccc1O)C
• InChI: InChI=1S/C17H22O2/c1-10-8-11(2)16-12(3)14(10)9-19-17(16)13-6-4-5-7-15(13)18/h4-8,10,12,14,16-18H,9H2,1-3H3/t10?,12?,14-,16+,17?/m1/s1
• InChIKey: YHPKSMCKTAILCI-OPGKXQPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC Traditional name: 2-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

Database IDs

• PubChem SID: 164241451
• PubChem CID: 16396329

CALCULATED PROPERTIES

• Acid pKa: 9.082126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6217437
• LogD (pH = 7.4): 3.6129758
• Log P: 3.6218567
• Molar Refractivity: 77.656 cm^3
• Polarizability: 30.188425 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds