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

• ChemBase ID: 183228
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,21-24H,1,4-5,10-17H2,2-3H3/t21-,22?,23+,24-,26-/m1/s1
• InChIKey: QFCBTOZSDBUXDI-XFPYIDMSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239138
• PubChem CID: 16395646

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5684857
• LogD (pH = 7.4): 3.34249
• Log P: 4.2248645
• Molar Refractivity: 122.9073 cm^3
• Polarizability: 48.111225 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds