5-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-butyl-7-methyl-2H-chromen-2-one

• ChemBase ID: 202531
• Molecular Formular: C31H36ClNO5
• Molecular Mass: 538.07424
• Monoisotopic Mass: 537.22820094
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N1CC[C@@]3([C@H]([C@@H]1c1ccc(cc1)Cl)CCCC3)O)cc(c2)C
• InChI: InChI=1S/C31H36ClNO5/c1-3-4-7-22-18-28(35)38-26-17-20(2)16-25(29(22)26)37-19-27(34)33-15-14-31(36)13-6-5-8-24(31)30(33)21-9-11-23(32)12-10-21/h9-12,16-18,24,30,36H,3-8,13-15,19H2,1-2H3/t24-,30-,31-/m0/s1
• InChIKey: MUPBOMSRTZNKNJ-AHCWXFLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-butyl-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 5-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-butyl-7-methylchromen-2-one

Database IDs

• PubChem SID: 164258441
• PubChem CID: 16400211

CALCULATED PROPERTIES

• Acid pKa: 14.445956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.860213
• LogD (pH = 7.4): 5.860213
• Log P: 5.860213
• Molar Refractivity: 148.0275 cm^3
• Polarizability: 57.59445 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds