(3aS,5aS,9bS)-3-{[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl}-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185863
• Molecular Formular: C27H34N2O4
• Molecular Mass: 450.56986
• Monoisotopic Mass: 450.25185758
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CC(N(c2cc(OC)ccc2)CC1)C)C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1C)CC1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C27H34N2O4/c1-17-15-28(12-13-29(17)19-6-5-7-20(14-19)32-4)16-22-21-8-10-27(3)11-9-23(30)18(2)24(27)25(21)33-26(22)31/h5-7,9,11,14,17,21-22,25H,8,10,12-13,15-16H2,1-4H3/t17?,21-,22?,25-,27-/m0/s1
• InChIKey: KBUPCJZFFJTKRF-ZHVRORAASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241773
• PubChem CID: 16396397

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7253468
• LogD (pH = 7.4): 3.461606
• Log P: 4.0262957
• Molar Refractivity: 129.7645 cm^3
• Polarizability: 49.78405 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds