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

• ChemBase ID: 213684
• Molecular Formular: C27H38N2O2
• Molecular Mass: 422.60282
• Monoisotopic Mass: 422.29332847
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(c2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(c(c1)C)C)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C27H38N2O2/c1-18-7-8-21(14-20(18)3)29-12-10-28(11-13-29)17-23-22-15-24-19(2)6-5-9-27(24,4)16-25(22)31-26(23)30/h7-8,14,22-25H,2,5-6,9-13,15-17H2,1,3-4H3/t22-,23?,24?,25-,27-/m1/s1
• InChIKey: HHTQSKQASDMSRX-XIQCYBDRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269594
• PubChem CID: 16405180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.660511
• LogD (pH = 7.4): 4.4299855
• Log P: 5.4093785
• Molar Refractivity: 126.5265 cm^3
• Polarizability: 49.134235 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds