potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]oxy}oxane-2-carboxylate

• ChemBase ID: 179114
• Molecular Formular: C16H12F3KO9
• Molecular Mass: 444.3545896
• Monoisotopic Mass: 444.0070483
• SMILES: O(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C(F)(F)F)[C@H]([C@H]([C@@H]1O)O)O.[K+]
• InChI: InChI=1S/C16H13F3O9.K/c17-16(18,19)7-4-9(20)27-8-3-5(1-2-6(7)8)26-15-12(23)10(21)11(22)13(28-15)14(24)25;/h1-4,10-13,15,21-23H,(H,24,25);/q;+1/p-1/t10-,11-,12+,13-,15+;/m0./s1
• InChIKey: ALROVWIJDQMPRU-KSOKONAESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]oxy}oxane-2-carboxylate
• IUPAC Traditional name: potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy}oxane-2-carboxylate
• Synonyms: 2-Oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid Monopotassium Salt; 4-Trifluoromethyl-7-hydroxycoumarin Glucuronide; 4-Trifluoromethylumbelliferyl β-D-Glucuronide Potassium Salt

Database IDs

• CAS Number: 143547-78-8
• PubChem SID: 164235024
• PubChem CID: 71752773

CALCULATED PROPERTIES

• Acid pKa: 2.9290667
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.3309457
• LogD (pH = 7.4): -3.2866142
• Log P: 0.19582243
• Molar Refractivity: 91.5929 cm^3
• Polarizability: 31.412285 Å^3
• Polar Surface Area: 145.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T792035

A glucuronide metabolite of 4-Trifluoromethylumbelliferyl.