(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 212905
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14-15,19,21-22,24H,5,7,9-13,16-17H2,1-3H3/t19-,21+,22?,24+,26+/m0/s1
• InChIKey: OXHMUXCCSHTPES-UXHNOFQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164268815
• PubChem CID: 16404738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1105394
• LogD (pH = 7.4): 3.8816674
• Log P: 4.8380237
• Molar Refractivity: 122.5578 cm^3
• Polarizability: 47.369473 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