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

• ChemBase ID: 194119
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CC(N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1C)CC1C(=O)O[C@H]2[C@@H]1C=C1C(=CCC[C@@]1(C2)C)C
• InChI: InChI=1S/C27H36N2O3/c1-18-6-5-11-27(3)15-25-22(14-24(18)27)23(26(30)32-25)17-28-12-13-29(19(2)16-28)20-7-9-21(31-4)10-8-20/h6-10,14,19,22-23,25H,5,11-13,15-17H2,1-4H3/t19?,22-,23?,25-,27-/m1/s1
• InChIKey: QCFMNECCTNFCRH-HZZMWVIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250029
• PubChem CID: 16398244

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2533339
• LogD (pH = 7.4): 2.992917
• Log P: 4.1779265
• Molar Refractivity: 129.2486 cm^3
• Polarizability: 49.714214 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds