(3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 198668
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C26H36N2O3/c1-17-6-4-9-20(14-17)28-12-10-27(11-13-28)16-21-23-22(31-25(21)30)15-19-8-5-7-18(2)26(19,3)24(23)29/h4,6,8-9,14,18,21-24,29H,5,7,10-13,15-16H2,1-3H3/t18?,21?,22-,23-,24?,26-/m1/s1
• InChIKey: VPMFYHWUKMLBMB-OLZIFSCISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254578
• PubChem CID: 16399224

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2704136
• LogD (pH = 7.4): 3.0218432
• Log P: 3.6487691
• Molar Refractivity: 123.9745 cm^3
• Polarizability: 47.97831 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds