[(9S)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase ID: 184960
• Molecular Formular: C21H26O5
• Molecular Mass: 358.42814
• Monoisotopic Mass: 358.17802393
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)c1cc2c(OCO2)cc1)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12COC(C([C@@H]2C)C(=CC1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26O5/c1-12-7-13(2)21(9-23-15(4)22)10-24-20(19(12)14(21)3)16-5-6-17-18(8-16)26-11-25-17/h5-8,13-14,19-20H,9-11H2,1-4H3/t13?,14-,19?,20?,21?/m0/s1
• InChIKey: OTAZKNLOTKUEQR-CWQQCSFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(9S)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC Traditional name: [(9S)-4-(2H-1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

Database IDs

• PubChem SID: 164240870
• PubChem CID: 16396137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0870106
• LogD (pH = 7.4): 3.0870106
• Log P: 3.0870106
• Molar Refractivity: 96.7663 cm^3
• Polarizability: 38.33582 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomer
• Classification: Derivatives & analogs of Natural Compounds