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

• ChemBase ID: 203499
• Molecular Formular: C31H34F3NO5
• Molecular Mass: 557.6005696
• Monoisotopic Mass: 557.23890785
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(C(F)(F)F)ccc1)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C31H34F3NO5/c1-19-24-9-11-26(39-18-21-6-5-8-22(16-21)31(32,33)34)20(2)28(24)40-29(37)25(19)10-12-27(36)35-15-14-30(38)13-4-3-7-23(30)17-35/h5-6,8-9,11,16,23,38H,3-4,7,10,12-15,17-18H2,1-2H3/t23-,30-/m0/s1
• InChIKey: OVHKZEPIUONYQG-JHOBJCJYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259409
• PubChem CID: 16400768

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.227002
• LogD (pH = 7.4): 5.2270064
• Log P: 5.2270064
• Molar Refractivity: 144.8631 cm^3
• Polarizability: 54.91077 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