(2S,5S)-6-(hydroxymethyl)-2,3,4,5-tetramethyl-2-{[(3R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3,4,5,6-tetramethyloxan-3-yl]oxy}oxane-3,4,5-triol hydrate

• ChemBase编号: 303206
• 分子式: C20H40O12
• 平均质量: 472.5244
• 单一同位素质量: 472.25197672
• SMILES: C[C@@]1(C(O[C@@](C(C1(C)O)(C)O)(C)O[C@@]1(C(O[C@](C(C1(C)O)(C)O)(C)O)CO)C)CO)O.O
• Canonical SMILES: OCC1O[C@](C)(O)C(C([C@]1(C)O[C@]1(C)OC(CO)[C@](C(C1(C)O)(C)O)(C)O)(C)O)(C)O.O
• InChI: InChI=1S/C20H38O11.H2O/c1-13(23)11(9-21)30-20(8,18(6,27)15(13,3)24)31-14(2)12(10-22)29-19(7,28)17(5,26)16(14,4)25;/h11-12,21-28H,9-10H2,1-8H3;1H2/t11?,12?,13-,14+,15?,16?,17?,18?,19-,20-;/m0./s1
• InChIKey: ADSMEBQQRRSONL-WEJKPBOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S)-6-(hydroxymethyl)-2,3,4,5-tetramethyl-2-{[(3R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3,4,5,6-tetramethyloxan-3-yl]oxy}oxane-3,4,5-triol hydrate
• IUPAC传统名: (2S,5S)-6-(hydroxymethyl)-2,3,4,5-tetramethyl-2-{[(3R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3,4,5,6-tetramethyloxan-3-yl]oxy}oxane-3,4,5-triol hydrate
• 别名: α-D-乳糖单水合物, ACS; alpha-D-Lactose monohydrate, ACS

登记号

• CAS号: 64044-51-5
• EC号: 200-559-2
• MDL号: MFCD00150747
• Beilstein号: 3768231
• 默克索引号: 145343

理论计算性质

• Acid pKa: 10.977304
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -2.5237908
• LogD (pH = 7.4): -2.5239043
• Log P: -2.5237894
• 摩尔折射率: 106.2095 cm^3
• 极化性: 43.431366 Å^3
• 极化表面积: 189.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Crystalline
• 熔点: ca 218°C dec.
• 密度: 1.525

安全信息

• RTECS编号: OD9625000
• TSCA收录: 是