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

• ChemBase ID: 202484
• Molecular Formular: C26H35ClN2O2
• Molecular Mass: 443.0213
• Monoisotopic Mass: 442.23870605
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cc(Cl)ccc1C)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H35ClN2O2/c1-17-5-4-8-26(3)15-24-20(14-22(17)26)21(25(30)31-24)16-28-9-11-29(12-10-28)23-13-19(27)7-6-18(23)2/h6-7,13,20-22,24H,1,4-5,8-12,14-16H2,2-3H3/t20-,21?,22+,24-,26-/m1/s1
• InChIKey: YQZIRLKEPCVJRH-FJGBTQSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258394
• PubChem CID: 16400183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9022427
• LogD (pH = 7.4): 4.6758094
• Log P: 5.500002
• Molar Refractivity: 126.2901 cm^3
• Polarizability: 49.21624 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds