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

• ChemBase编号: 100920
• 分子式: C15H19F3O12S
• 平均质量: 480.3643696
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.87653726
• LogD (pH = 7.4): 0.87653726
• Log P: 0.87653726
• 摩尔折射率: 85.7323 cm^3
• 极化性: 36.547676 Å^3
• 极化表面积: 157.8 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 118-122°C

安全信息

• 保存注意事项: Irritant/Air Sensitive/Moisture Sensitive/Store at -20°C/Store under Argon