(2S,3S,4R,5R,6S)-2-methoxy-6-methyloxane-3,4,5-triol

• ChemBase编号: 2892
• 分子式: C7H14O5
• 平均质量: 178.18306
• 单一同位素质量: 178.08412355
• SMILES: CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: CO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7-/m0/s1
• InChIKey: OHWCAVRRXKJCRB-ZYNSJIGGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-2-methoxy-6-methyloxane-3,4,5-triol
• IUPAC传统名: β-L-methyl-fucose
• 别名: Beta-L-Methyl-Fucose; Alpha-L-Methyl-Fucose; Alpha-L-1-Methyl-Fucose

登记号

• PubChem SID: 46506938; 160966339; 46505838; 46508674
• PubChem CID: 46936603

理论计算性质

JChem

• Acid pKa: 12.225223
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2425028
• LogD (pH = 7.4): -1.2425092
• Log P: -1.2425027
• 摩尔折射率: 39.1309 cm^3
• 极化性: 16.30861 Å^3
• 极化表面积: 79.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.65
• LOG S: 0.66
• 溶解度: 8.12e+02 g/l

详细说明

DrugBank - DB04091

Drug information: experimental

DrugBank - DB03194

Drug information: experimental

DrugBank - DB03879

Drug information: experimental