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

• ChemBase ID: 181797
• Molecular Formular: C22H30O3
• Molecular Mass: 342.4718
• Monoisotopic Mass: 342.21949482
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCc1ccccc1)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)CCc1ccccc1
• InChI: InChI=1S/C22H30O3/c1-15-12-16(2)22(13-24-18(4)23)14-25-20(21(15)17(22)3)11-10-19-8-6-5-7-9-19/h5-9,12,16-17,20-21H,10-11,13-14H2,1-4H3/t16?,17-,20?,21?,22+/m1/s1
• InChIKey: FVFIDPRIGRPKRH-FAWQCPJPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237707
• PubChem CID: 16395285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.197007
• LogD (pH = 7.4): 4.197007
• Log P: 4.197007
• Molar Refractivity: 100.3554 cm^3
• Polarizability: 39.480568 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds