(3aR,4aS,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 203718
• Molecular Formular: C26H34ClNO3
• Molecular Mass: 444.00606
• Monoisotopic Mass: 443.22272163
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)c1ccc(cc1)Cl)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H34ClNO3/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)31-23)16-28-12-10-26(30,11-13-28)18-5-7-19(27)8-6-18/h5-8,20-23,30H,1,3-4,9-16H2,2H3/t20-,21?,22+,23-,25-/m1/s1
• InChIKey: WXTDWTMLFMQYPE-VEBXRMAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259628
• PubChem CID: 16400888

CALCULATED PROPERTIES

• Acid pKa: 13.964865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0815527
• LogD (pH = 7.4): 2.7288618
• Log P: 4.214642
• Molar Refractivity: 122.9268 cm^3
• Polarizability: 48.769787 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds