3-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 202358
• Molecular Formular: C28H30ClNO5
• Molecular Mass: 495.9945
• Monoisotopic Mass: 495.18125075
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)Cl)CCCC2)O
• InChI: InChI=1S/C28H30ClNO5/c1-17-21-11-10-20(34-2)15-24(21)35-27(32)22(17)16-25(31)30-14-13-28(33)12-4-3-5-23(28)26(30)18-6-8-19(29)9-7-18/h6-11,15,23,26,33H,3-5,12-14,16H2,1-2H3/t23-,26-,28-/m0/s1
• InChIKey: ZIVBOHTZHJHXDY-WSHBGFIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-7-methoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164258268
• PubChem CID: 16400111

CALCULATED PROPERTIES

• Acid pKa: 14.246874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0549793
• LogD (pH = 7.4): 4.05498
• Log P: 4.05498
• Molar Refractivity: 133.7222 cm^3
• Polarizability: 52.15366 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds