(2S,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid

• ChemBase编号: 127919
• 分子式: C6H12O6
• 平均质量: 180.15588
• 单一同位素质量: 180.0633881
• SMILES: OC[C@@H](O)C[C@@](CO)(O)C(=O)O
• Canonical SMILES: OC[C@H](C[C@@](C(=O)O)(CO)O)O
• InChI: InChI=1S/C6H12O6/c7-2-4(9)1-6(12,3-8)5(10)11/h4,7-9,12H,1-3H2,(H,10,11)/t4-,6-/m0/s1
• InChIKey: SGOVJIDEXZEOTB-NJGYIYPDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid
• IUPAC传统名: isosaccharinic acid
• 别名: 3-Deoxy-2-C-(hydroxymethyl)-D-erythro-pentonic acid; D-gluco-Isosaccharinic acid; Isosaccharinic acid; α-D-Glucoisosaccharinic acid; α-D-Isosaccharinic acid; α-Glucoisosaccharinic acid; α-Isosaccharinic acid; Isosaccharinic acid

登记号

• CAS号: 1518-54-3
• PubChem SID: 162222236
• PubChem CID: 23617516
• 维基百科标题: Isosaccharinic_acid

理论计算性质

• Acid pKa: 3.4879959
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -4.7064714
• LogD (pH = 7.4): -6.0821958
• Log P: -2.7032588
• 摩尔折射率: 37.4684 cm^3
• 极化性: 15.092376 Å^3
• 极化表面积: 118.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 189–194 °C