[(9S)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate

• ChemBase ID: 183319
• Molecular Formular: C22H30O3
• Molecular Mass: 342.4718
• Monoisotopic Mass: 342.21949482
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)CCC)C)COC(=O)c1ccccc1
• Canonical SMILES: CCCC1OCC2([C@H](C1C(=CC2C)C)C)COC(=O)c1ccccc1
• InChI: InChI=1S/C22H30O3/c1-5-9-19-20-15(2)12-16(3)22(13-24-19,17(20)4)14-25-21(23)18-10-7-6-8-11-18/h6-8,10-12,16-17,19-20H,5,9,13-14H2,1-4H3/t16?,17-,19?,20?,22?/m0/s1
• InChIKey: NXYZFNXQKYPHHD-NAYLAIQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239229
• PubChem CID: 16395670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1173773
• LogD (pH = 7.4): 5.1173773
• Log P: 5.1173773
• Molar Refractivity: 100.9309 cm^3
• Polarizability: 39.529102 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds