(2S,3R,4R,5S,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2-methoxy-5-(trifluoromethanesulfonyloxy)oxan-3-yl benzoate

• ChemBase编号: 174374
• 分子式: C29H25F3O11S
• 平均质量: 638.5624096
• 单一同位素质量: 638.10696728
• SMILES: [C@@H]1(O[C@H]([C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F)COC(=O)c1ccccc1)OC
• Canonical SMILES: CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C29H25F3O11S/c1-38-28-24(42-27(35)20-15-9-4-10-16-20)23(41-26(34)19-13-7-3-8-14-19)22(43-44(36,37)29(30,31)32)21(40-28)17-39-25(33)18-11-5-2-6-12-18/h2-16,21-24,28H,17H2,1H3/t21-,22+,23+,24-,28+/m1/s1
• InChIKey: WEFZNIIQVROKGK-SUWSLWCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2-methoxy-5-(trifluoromethanesulfonyloxy)oxan-3-yl benzoate
• IUPAC传统名: (2S,3R,4R,5S,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-2-methoxy-5-(trifluoromethanesulfonyloxy)oxan-3-yl benzoate
• 别名: Methyl 2,3,6-Tri-O-benzoyl-4-O-trifluoromethanesulfononyl -α-D-galactopyranoside

登记号

• CAS号: 79580-70-4
• PubChem SID: 164230284
• PubChem CID: 11181237

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 7.2410617
• LogD (pH = 7.4): 7.2410617
• Log P: 7.2410617
• 摩尔折射率: 143.3435 cm^3
• 极化性: 57.06401 Å^3
• 极化表面积: 140.73 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Crystalline Solid
• 熔点: 137-139°C