(3aR,5S,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 203420
• Molecular Formular: C26H34ClNO3
• Molecular Mass: 444.00606
• Monoisotopic Mass: 443.22272163
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)(O)c1ccc(cc1)Cl)C=C1[C@](C2)(C)CCC[C@@H]1C
• 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/h5-8,14,17,20-21,23,30H,3-4,9-13,15-16H2,1-2H3/t17-,20+,21?,23+,25+/m0/s1
• InChIKey: ZZKGJAHIXGVFFD-HZZSDGONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259330
• PubChem CID: 16400733

CALCULATED PROPERTIES

• Acid pKa: 13.964865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0284753
• LogD (pH = 7.4): 2.6790352
• Log P: 4.1567082
• Molar Refractivity: 123.9993 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