methyl (2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carboxylate

• ChemBase编号: 173926
• 分子式: C9H16O7
• 平均质量: 236.21914
• 单一同位素质量: 236.08960285
• SMILES: [C@@H]1([C@@H](C[C@@](O[C@H]1CO)(C(=O)OC)OC)O)O
• Canonical SMILES: OC[C@@H]1O[C@](OC)(C[C@H]([C@@H]1O)O)C(=O)OC
• InChI: InChI=1S/C9H16O7/c1-14-8(13)9(15-2)3-5(11)7(12)6(4-10)16-9/h5-7,10-12H,3-4H2,1-2H3/t5-,6-,7+,9-/m1/s1
• InChIKey: PUXQJBPBWGJAMX-JAGXHNFQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carboxylate
• IUPAC传统名: methyl (2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carboxylate
• 别名: Methyl 3-Deoxy-α-D-arabino-2-Heptulopyranosidonic Acid Methyl Ester; Methyl (Methyl 3-Deoxy-D-arabino-heptulopyranosid)uronate

登记号

• CAS号: 85549-51-5
• PubChem SID: 164229836
• PubChem CID: 11020863

理论计算性质

• Acid pKa: 13.059134
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2262119
• LogD (pH = 7.4): -1.2262129
• Log P: -1.2262119
• 摩尔折射率: 50.2754 cm^3
• 极化性: 20.870146 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Off-White Solid
• 熔点: 131-135°C