(3aR,5S,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 212709
• Molecular Formular: C26H32ClNO2
• Molecular Mass: 425.99078
• Monoisotopic Mass: 425.21215695
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CC=C(c2ccc(cc2)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(=CC1)c1ccc(cc1)Cl)C=C1[C@](C2)(C)CCC[C@@H]1C
• 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/h5-9,14,17,21-22,24H,3-4,10-13,15-16H2,1-2H3/t17-,21+,22?,24+,26+/m0/s1
• InChIKey: BJCHICZXAWGDFL-OLBPFRQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-{[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164268619
• PubChem CID: 16404612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2920895
• LogD (pH = 7.4): 3.9823573
• Log P: 5.3506575
• Molar Refractivity: 123.2544 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