4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase ID: 183823
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: C1(=CC([C@@H]2C([C@H]1C(OC2)c1ccc(cc1)O)C)C)C
• Canonical SMILES: CC1=CC(C)[C@@H]2C([C@H]1C(OC2)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H22O2/c1-10-8-11(2)16-12(3)15(10)9-19-17(16)13-4-6-14(18)7-5-13/h4-8,10,12,15-18H,9H2,1-3H3/t10?,12?,15-,16+,17?/m1/s1
• InChIKey: UVEZFZYRAYSXIF-IYXCEOMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC Traditional name: 4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

Database IDs

• PubChem SID: 164239733
• PubChem CID: 44891281

CALCULATED PROPERTIES

• Acid pKa: 9.471965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6218107
• LogD (pH = 7.4): 3.618214
• Log P: 3.6218567
• Molar Refractivity: 77.656 cm^3
• Polarizability: 30.188082 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