(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 212517
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C)CC1[C@](C2)(C)CCCC1=C
• 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/h4,6,8,14,21-24H,2,5,7,9-13,15-17H2,1,3H3/t21-,22?,23?,24-,26-/m1/s1
• InChIKey: XQXNTSRSLXYYTI-XURSCOLFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268427
• PubChem CID: 16404504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1639862
• LogD (pH = 7.4): 3.9347992
• Log P: 4.895957
• Molar Refractivity: 121.4853 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