(2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid

• ChemBase编号: 1427
• 分子式: C10H16O8
• 平均质量: 264.22924
• 单一同位素质量: 264.08451747
• SMILES: CO[C@@H]1O[C@@H]2CO[C@](C)(O[C@@H]2[C@H](O)[C@H]1O)C(=O)O
• Canonical SMILES: CO[C@@H]1O[C@@H]2CO[C@@](O[C@@H]2[C@@H]([C@H]1O)O)(C)C(=O)O
• InChI: InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1
• InChIKey: ZDZVLEQWFATHTF-IJWOWSJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
• IUPAC传统名: CDG
• 商标名: CDG
• 别名: Methyl 4,6-O-[(1r)-1-Carboxyethylidene]-Beta-D-Galactopyranoside

登记号

• PubChem SID: 160964887; 46508799
• PubChem CID: 445936

理论计算性质

JChem

• Acid pKa: 2.9557307
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.321131
• LogD (pH = 7.4): -4.2980046
• Log P: -0.8183821
• 摩尔折射率: 54.2022 cm^3
• 极化性: 22.598839 Å^3
• 极化表面积: 114.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.05
• LOG S: 0.0
• 溶解度: 2.64e+02 g/l

详细说明

DrugBank - DB01651

Drug information: experimental