[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-(trifluoroacetamido)oxan-2-yl]methyl acetate

• ChemBase ID: 174550
• Molecular Formular: C24H24F3NO11
• Molecular Mass: 559.4426696
• Monoisotopic Mass: 559.13014525
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(F)(F)F)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C(F)(F)F
• InChI: InChI=1S/C24H24F3NO11/c1-10-7-18(32)38-16-8-14(5-6-15(10)16)37-22-19(28-23(33)24(25,26)27)21(36-13(4)31)20(35-12(3)30)17(39-22)9-34-11(2)29/h5-8,17,19-22H,9H2,1-4H3,(H,28,33)/t17-,19-,20-,21-,22-/m1/s1
• InChIKey: MGLRSUPYLXVODY-MSEOUXRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-(trifluoroacetamido)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-[(4-methyl-2-oxochromen-7-yl)oxy]-5-(trifluoroacetamido)oxan-2-yl]methyl acetate
• Synonyms: 4-Methyl-7-[[3,4,6-tri-O-acetyl-2-deoxy-2-[(trifluoroacetyl)amino]-.beta.-D-glucopyranosyl]oxy]-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2-Trifluoroacetyl-3,4,6-O-triacetyl-2-deoxy-β-D-glucopyranoside

Database IDs

• CAS Number: 137686-93-2
• PubChem SID: 164230460
• PubChem CID: 71307158

CALCULATED PROPERTIES

• Acid pKa: 5.2916913
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3346714
• LogD (pH = 7.4): 0.7611818
• Log P: 1.6787905
• Molar Refractivity: 119.5219 cm^3
• Polarizability: 47.271786 Å^3
• Polar Surface Area: 152.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: Off-White Solid
• Melting Point: 217-220°C dec.

Safety Information

• Storage Warning: Store in Freezer