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

• ChemBase ID: 199600
• Molecular Formular: C26H36N2O4
• Molecular Mass: 440.57504
• Monoisotopic Mass: 440.26750764
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C26H36N2O4/c1-17-7-6-8-18-15-22-23(24(29)26(17,18)2)19(25(30)32-22)16-27-11-13-28(14-12-27)20-9-4-5-10-21(20)31-3/h4-5,8-10,17,19,22-24,29H,6-7,11-16H2,1-3H3/t17?,19?,22-,23-,24?,26-/m1/s1
• InChIKey: ZXBPYNJHTIRHRM-HWSLBUQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255510
• PubChem CID: 16399434

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.850789
• LogD (pH = 7.4): 2.5390105
• Log P: 2.9776764
• Molar Refractivity: 125.3965 cm^3
• Polarizability: 48.732388 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds