(3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 213101
• Molecular Formular: C26H34ClNO4
• Molecular Mass: 460.00546
• Monoisotopic Mass: 459.21763625
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H34ClNO4/c1-24-7-2-8-26(16-31-26)22(24)13-19-20(23(29)32-21(19)14-24)15-28-11-9-25(30,10-12-28)17-3-5-18(27)6-4-17/h3-6,19-22,30H,2,7-16H2,1H3/t19-,20?,21-,22?,24-,26?/m1/s1
• InChIKey: ZUVFLFLCXSNTLA-WKJXKAOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269011
• PubChem CID: 16404855

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.964864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2445409
• LogD (pH = 7.4): 1.9021455
• Log P: 3.3618743
• Molar Refractivity: 122.865 cm^3
• Polarizability: 48.991116 Å^3
• Polar Surface Area: 62.3 Å^2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds