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

• ChemBase ID: 183840
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc3c(c1)OCO3)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H34N2O4/c1-17-4-3-7-26(2)14-24-19(13-21(17)26)20(25(29)32-24)15-27-8-10-28(11-9-27)18-5-6-22-23(12-18)31-16-30-22/h5-6,12,19-21,24H,1,3-4,7-11,13-16H2,2H3/t19-,20?,21+,24-,26-/m1/s1
• InChIKey: HFHCYGOTYVAQTL-XUXOZMEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239750
• PubChem CID: 16395808

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.446115
• LogD (pH = 7.4): 3.2181087
• Log P: 4.0057693
• Molar Refractivity: 122.211 cm^3
• Polarizability: 48.05798 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds