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

• ChemBase ID: 203368
• Molecular Formular: C30H32F3NO5
• Molecular Mass: 543.5739896
• Monoisotopic Mass: 543.22325779
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(C(F)(F)F)ccc1)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(c2)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H32F3NO5/c1-19-24-9-8-23(38-18-20-5-4-7-21(15-20)30(31,32)33)16-26(24)39-28(36)25(19)10-11-27(35)34-14-13-29(37)12-3-2-6-22(29)17-34/h4-5,7-9,15-16,22,37H,2-3,6,10-14,17-18H2,1H3/t22-,29-/m0/s1
• InChIKey: ZAKLSBCWXPZRBA-ZTOMLWHTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259278
• PubChem CID: 16400698

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7135806
• LogD (pH = 7.4): 4.713585
• Log P: 4.713585
• Molar Refractivity: 139.8219 cm^3
• Polarizability: 53.154118 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