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

• ChemBase ID: 184204
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: [C@]12([C@@H](C(C(=CC1C)C)C(OC2)c1ccccc1)C)COC(=O)CN1CCCCC1
• Canonical SMILES: O=C(CN1CCCCC1)OC[C@]12COC(C([C@H]2C)C(=CC1C)C)c1ccccc1
• InChI: InChI=1S/C25H35NO3/c1-18-14-19(2)25(16-28-22(27)15-26-12-8-5-9-13-26)17-29-24(23(18)20(25)3)21-10-6-4-7-11-21/h4,6-7,10-11,14,19-20,23-24H,5,8-9,12-13,15-17H2,1-3H3/t19?,20-,23?,24?,25+/m1/s1
• InChIKey: HNJMMPWWHNRBHV-RGENEZSMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240114
• PubChem CID: 16395913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9831812
• LogD (pH = 7.4): 4.1270046
• Log P: 4.2056417
• Molar Refractivity: 116.5704 cm^3
• Polarizability: 45.876896 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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