(3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 212872
• Molecular Formular: C26H32ClNO2
• Molecular Mass: 425.99078
• Monoisotopic Mass: 425.21215695
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CC=C(c2ccc(cc2)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(=CC1)c1ccc(cc1)Cl)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H32ClNO2/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18/h5-9,21-24H,1,3-4,10-16H2,2H3/t21-,22?,23?,24-,26-/m1/s1
• InChIKey: IUHODRMRSHJGHQ-XURSCOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164268782
• PubChem CID: 16404716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3464825
• LogD (pH = 7.4): 4.035011
• Log P: 5.4085913
• Molar Refractivity: 122.1819 cm^3
• Polarizability: 47.988873 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds