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

• ChemBase ID: 212180
• Molecular Formular: C27H36N2O2
• Molecular Mass: 420.58694
• Monoisotopic Mass: 420.2776784
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CC(N(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(C(C1)C)c1cccc(c1)C)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C27H36N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7-9,13-14,20,22-23,25H,6,10-12,15-17H2,1-4H3/t20?,22-,23?,25-,27-/m1/s1
• InChIKey: CMTQZHTYEISAFS-AUWFBXQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268090
• PubChem CID: 16404304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8597907
• LogD (pH = 7.4): 3.5792289
• Log P: 4.849019
• Molar Refractivity: 127.8266 cm^3
• Polarizability: 48.975735 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds