[(1S,5R)-4-[4-(acetyloxy)-3-methoxyphenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase ID: 189851
• Molecular Formular: C23H30O6
• Molecular Mass: 402.4807
• Monoisotopic Mass: 402.20423868
• SMILES: [C@@]12(C([C@@H](C(=CC1C)C)C(OC2)c1cc(c(OC(=O)C)cc1)OC)C)COC(=O)C
• Canonical SMILES: COc1cc(ccc1OC(=O)C)C1OC[C@]2(C([C@H]1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C23H30O6/c1-13-9-14(2)23(11-27-16(4)24)12-28-22(21(13)15(23)3)18-7-8-19(29-17(5)25)20(10-18)26-6/h7-10,14-15,21-22H,11-12H2,1-6H3/t14?,15?,21?,22?,23-/m1/s1
• InChIKey: VUNBDHKQBFCIFQ-HIXDUDBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245761
• PubChem CID: 16397368

CALCULATED PROPERTIES

• Molar Refractivity: 108.595 cm^3
• Polarizability: 42.82524 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9133668
• LogD (pH = 7.4): 2.9133668
• Log P: 2.9133668

PROPERTIES

Product Information

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