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

• ChemBase ID: 100920
• Molecular Formular: C15H19F3O12S
• Molecular Mass: 480.3643696
• Monoisotopic Mass: 480.05493171
• SMILES: O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OS(=O)(=O)C(F)(F)F)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C15H19F3O12S/c1-6(19)25-5-10-11(26-7(2)20)12(27-8(3)21)13(14(29-10)28-9(4)22)30-31(23,24)15(16,17)18/h10-14H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
• InChIKey: OIBDVHSTOUGZTJ-RGDJUOJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,6-tris(acetyloxy)-5-(trifluoromethanesulfonyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,6-tris(acetyloxy)-5-(trifluoromethanesulfonyloxy)oxan-2-yl]methyl acetate
• Synonyms: TATM; 1,3,4,6-Tetra-O-acetyl-2-O-[(trifluoromethyl)sulphonyl]-beta-D-mannopyranose

Database IDs

• CAS Number: 92051-23-5
• MDL Number: MFCD00012353
• PubChem SID: 162086993
• PubChem CID: 11641519

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.87653726
• LogD (pH = 7.4): 0.87653726
• Log P: 0.87653726
• Molar Refractivity: 85.7323 cm^3
• Polarizability: 36.547676 Å^3
• Polar Surface Area: 157.8 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Moisture Sensitive/Store at -20°C/Store under Argon