6-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 204931
• Molecular Formular: C31H32ClNO5
• Molecular Mass: 534.04248
• Monoisotopic Mass: 533.19690081
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C31H32ClNO5/c1-17-19(3)37-26-16-27-23(14-22(17)26)18(2)24(30(35)38-27)15-28(34)33-13-12-31(36)11-5-4-6-25(31)29(33)20-7-9-21(32)10-8-20/h7-10,14,16,25,29,36H,4-6,11-13,15H2,1-3H3/t25-,29-,31-/m0/s1
• InChIKey: AZUAWJWQYATVMA-PYISFFCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,3,5-trimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2,3,5-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164260841
• PubChem CID: 16401248

CALCULATED PROPERTIES

• Acid pKa: 14.241097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.084757
• LogD (pH = 7.4): 5.084757
• Log P: 5.084757
• Molar Refractivity: 146.291 cm^3
• Polarizability: 57.52221 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds