(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

• ChemBase编号: 155148
• 分子式: C7H14O6
• 平均质量: 194.18246
• 单一同位素质量: 194.07903817
• SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
• InChIKey: HOVAGTYPODGVJG-PZRMXXKTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• IUPAC传统名: methyl α-galactoside
• 别名: Methyl α-D-galactoside; Methyl α-D-galactopyranoside; (2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol; 1-O-Methyl-α-D-galactopyranoside; Methyl α-Galactopyranoside; NSC 33684; Methyl α-D-Galactopyranoside

登记号

• CAS号: 3396-99-4
• EC号: 222-251-7
• MDL号: MFCD00064085
• Beilstein号: 81570
• PubChem SID: 24896637; 162249286; 24885022
• PubChem CID: 76935

理论计算性质

• Acid pKa: 12.211393
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.2894127
• LogD (pH = 7.4): -2.2894194
• Log P: -2.2894127
• 摩尔折射率: 40.6746 cm^3
• 极化性: 17.016506 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Clear Colourless Solution at 400 mg Plus 4 ml of Water
• 外观: White Powder
• 熔点: 116-117 °C(lit.); 79-101°C
• 比旋光度: [α]20/D +169±3°, c = 1.5% in methanol

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (sum of enantiomers, HPLC); 95+%
• 级别: purum
• 杂质: ~8.5% water
• Empirical Formula (Hill Notation): C7H14O6

详细说明

Toronto Research Chemicals - M305500

Methyl α-D-Galactopyranoside shows the most potent inhibitory activities toward the Debaryomyces hansenii UFV-1.

参考文献

• McCarter, J., et al.: Biochem. J., 286, 721 (1992)
• Namchuk, M., et al.: Biochemistry, 34, 16194 (1992)
• Viana, P., et al.: Food Chem., 103, 331 (1992)