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

• ChemBase编号: 3503
• 分子式: C7H14O5
• 平均质量: 178.18306
• 单一同位素质量: 178.08412355
• SMILES: CO[C@H]1[C@@H](O)O[C@@H](C)[C@H](O)[C@H]1O
• Canonical SMILES: CO[C@H]1[C@@H](O)O[C@H]([C@@H]([C@H]1O)O)C
• InChI: InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7-/m0/s1
• InChIKey: YLAMTMNJXPWCQN-TYDWOXHJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 46508953; 160966942; 46504999
• PubChem CID: 46936810

理论计算性质

JChem

• Acid pKa: 11.331139
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2425034
• LogD (pH = 7.4): -1.2425536
• 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: 0.61
• 溶解度: 7.23e+02 g/l

详细说明

DrugBank - DB03863

Drug information: experimental

DrugBank - DB04515

Drug information: experimental