(3aR,5R,8aR,9aR)-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 193351
• Molecular Formular: C26H37FN2O4
• Molecular Mass: 460.5813832
• Monoisotopic Mass: 460.27373589
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1([C@@](C2)(CCC[C@]1(OC)C)C)O)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C26H37FN2O4/c1-24-9-6-10-25(2,32-3)26(24,31)15-18-19(23(30)33-22(18)16-24)17-28-11-13-29(14-12-28)21-8-5-4-7-20(21)27/h4-5,7-8,18-19,22,31H,6,9-17H2,1-3H3/t18-,19?,22-,24-,25-,26?/m1/s1
• InChIKey: ZYQCHTPYTIDECE-UGSMEHDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4a-hydroxy-5-methoxy-5,8a-dimethyl-octahydronaphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164249261
• PubChem CID: 16398067

CALCULATED PROPERTIES

• Acid pKa: 13.353974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1563833
• LogD (pH = 7.4): 2.8419611
• Log P: 3.2753642
• Molar Refractivity: 124.6134 cm^3
• Polarizability: 48.672146 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds