3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-chlorophenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 202278
• Molecular Formular: C30H34ClNO5
• Molecular Mass: 524.04766
• Monoisotopic Mass: 523.21255087
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(Cl)cc1)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Clc1ccc(cc1)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C30H34ClNO5/c1-19-24-10-12-26(36-18-21-6-8-23(31)9-7-21)20(2)28(24)37-29(34)25(19)11-13-27(33)32-16-15-30(35)14-4-3-5-22(30)17-32/h6-10,12,22,35H,3-5,11,13-18H2,1-2H3/t22-,30-/m0/s1
• InChIKey: IUYJQKYIDYFFCN-CHJDUVSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-chlorophenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-7-[(4-chlorophenyl)methoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164258188
• PubChem CID: 16400063

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9531984
• LogD (pH = 7.4): 4.9532027
• Log P: 4.9532027
• Molar Refractivity: 143.6942 cm^3
• Polarizability: 55.754463 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds