[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(ethylsulfanyl)oxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 168591
• 分子式: C28H40O17S
• 平均质量: 680.672
• 单一同位素质量: 680.19862082
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](C(O[C@H]1COC(=O)C)SCC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCSC1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H40O17S/c1-9-46-28-26(42-18(8)35)24(40-16(6)33)22(20(44-28)11-37-13(3)30)45-27-25(41-17(7)34)23(39-15(5)32)21(38-14(4)31)19(43-27)10-36-12(2)29/h19-28H,9-11H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28?/m1/s1
• InChIKey: WUANIQLTJBQGJW-AFDVLSLDSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(ethylsulfanyl)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-(ethylsulfanyl)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: Ethyl 2,3,6,2',3',4',6'-Hepta-O-acetyl-α,β-D-thiolactopyranoside

登记号

• PubChem SID: 162262723
• PubChem CID: 71316599

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -0.008349286
• LogD (pH = 7.4): -0.008349286
• Log P: -0.008349286
• 摩尔折射率: 148.0664 cm^3
• 极化性: 61.91808 Å^3
• 极化表面积: 211.79 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl acetate; Methanol
• 外观: Pale Yellow Powder

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - E918750

A useful reagent for the preparation of lactosides.

参考文献

• Peter, T., et al.: Liebigs Ann. Chem., 237 (1991)