[(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(trifluoroacetamido)oxan-2-yl]methyl acetate

• ChemBase ID: 178193
• Molecular Formular: C16H20F3NO10
• Molecular Mass: 443.3259096
• Monoisotopic Mass: 443.10393051
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)NC(=O)C(F)(F)F)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO10/c1-6(21)26-5-10-12(27-7(2)22)13(28-8(3)23)11(14(30-10)29-9(4)24)20-15(25)16(17,18)19/h10-14H,5H2,1-4H3,(H,20,25)/t10-,11-,12-,13-,14?/m1/s1
• InChIKey: XSSGVGGOUZKLAR-GNMOMJPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(trifluoroacetamido)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(trifluoroacetamido)oxan-2-yl]methyl acetate
• Synonyms: 4-Deoxy-4-fluoro-D-galactopyranose Tetraacetate; 1,2,3,6-Tetra-O-acetyl-4-deoxy-4-fluoro-D-galactopyranoside

Database IDs

• CAS Number: 183506-73-2
• PubChem SID: 164234103
• PubChem CID: 11037598

CALCULATED PROPERTIES

• Acid pKa: 5.2774515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67446756
• LogD (pH = 7.4): -1.2421415
• Log P: -0.32374412
• Molar Refractivity: 84.6409 cm^3
• Polarizability: 34.52661 Å^3
• Polar Surface Area: 143.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Moisture Sensitive