(2S,3S,4R)-4,5-bis(benzoyloxy)-2-[(1R)-1,2-bis(benzoyloxy)ethyl]oxolan-3-yl benzoate

• ChemBase编号: 176291
• 分子式: C41H32O11
• 平均质量: 700.68618
• 单一同位素质量: 700.19446184
• SMILES: [C@H]1([C@@H](OC([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@H]([C@@H]1OC([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32(48-37(43)28-18-8-2-9-19-28)33-34(49-38(44)29-20-10-3-11-21-29)35(50-39(45)30-22-12-4-13-23-30)41(51-33)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32?,33-,34-,35+,41?/m0/s1
• InChIKey: IAWBDGWDEQIAPH-FVPXTHEYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R)-4,5-bis(benzoyloxy)-2-[(1R)-1,2-bis(benzoyloxy)ethyl]oxolan-3-yl benzoate
• IUPAC传统名: (2S,3S,4R)-4,5-bis(benzoyloxy)-2-[(1R)-1,2-bis(benzoyloxy)ethyl]oxolan-3-yl benzoate
• 别名: 1,2,3,5,6-Penta-O-benzoyl-α,β-galactofuranose

登记号

• PubChem SID: 164232201
• PubChem CID: 71751498

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 9.54396
• LogD (pH = 7.4): 9.54396
• Log P: 9.54396
• 摩尔折射率: 185.0334 cm^3
• 极化性: 72.64135 Å^3
• 极化表面积: 140.73 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: ~80°C

详细说明

Toronto Research Chemicals - P237500

A useful synthetic intermediate.

参考文献

• Carb. Res., 124, 177-184 (1983)