(2R,4R,5R)-2-{[(2R,4R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol

• ChemBase编号: 177953
• 分子式: C12H19Cl3O8
• 平均质量: 397.63346
• 单一同位素质量: 396.01455061
• SMILES: [C@H]1([C@@H](C([C@H](OC1CO)O[C@]1(C([C@@H]([C@H](O1)CCl)O)O)CCl)O)O)Cl
• Canonical SMILES: ClC[C@H]1O[C@@](C([C@@H]1O)O)(CCl)O[C@H]1OC(CO)[C@@H]([C@@H](C1O)O)Cl
• InChI: InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5?,6+,7+,8+,9?,10?,11-,12+/m1/s1
• InChIKey: BAQAVOSOZGMPRM-SOKRAXNLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R,5R)-2-{[(2R,4R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
• IUPAC传统名: (2R,4R,5R)-2-{[(2R,4R,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
• 别名: 1,6-Dichloro-1,6-dideoxy-β-D-fructofuranosyl-4-chloro-4-deoxy-α-D-galacotopyranoside; 1',4,6'-Trichloro-galacto-sucrose; Acucar Light; Aspasvit; Splenda; Sucralose; Sucralose

登记号

• CAS号: 56038-13-2
• PubChem SID: 164233863
• PubChem CID: 46782953

理论计算性质

• Acid pKa: 11.90852
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.46505958
• LogD (pH = 7.4): -0.46507284
• Log P: -0.4650594
• 摩尔折射率: 77.9271 cm^3
• 极化性: 32.654526 Å^3
• 极化表面积: 128.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White Solid
• 熔点: 115-118°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - S692500

A low-calorie artificial sweetener

参考文献

• Agresti, C., et al.: Eur. J. Pharm. Biopharm., 70, 226 (2008)
• Kidd, M., et al.: Am. J. Physiol., 295, G260 (2008)