[(9S)-4-[2-(acetyloxy)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase ID: 183417
• Molecular Formular: C22H28O5
• Molecular Mass: 372.45472
• Monoisotopic Mass: 372.193674
• SMILES: C12([C@H](C(C(OC2)c2c(OC(=O)C)cccc2)C(=CC1C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12COC(C([C@@H]2C)C(=CC1C)C)c1ccccc1OC(=O)C
• InChI: InChI=1S/C22H28O5/c1-13-10-14(2)22(11-25-16(4)23)12-26-21(20(13)15(22)3)18-8-6-7-9-19(18)27-17(5)24/h6-10,14-15,20-21H,11-12H2,1-5H3/t14?,15-,20?,21?,22?/m0/s1
• InChIKey: ZWLSDBYOOPGGSP-MOEMTGECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(9S)-4-[2-(acetyloxy)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC Traditional name: [(9S)-4-[2-(acetyloxy)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

Database IDs

• PubChem SID: 164239327
• PubChem CID: 16395702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.071038
• LogD (pH = 7.4): 3.071038
• Log P: 3.071038
• Molar Refractivity: 102.1318 cm^3
• Polarizability: 40.29411 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds