3,4,5,6-tetrahydroxyoxane-2-carboxylic acid; 6-(hydroxymethyl)oxane-2,3,4,5-tetrol; oxane-2,3,4,5-tetrol

• ChemBase编号: 188354
• 分子式: C17H32O18
• 平均质量: 524.42518
• 单一同位素质量: 524.15886418
• SMILES: C1(OC(C(C(C1O)O)O)O)C(=O)O.C1(C(C(C(OC1O)CO)O)O)O.C1(C(C(COC1O)O)O)O
• Canonical SMILES: OC(=O)C1OC(O)C(C(C1O)O)O.OC1COC(C(C1O)O)O.OCC1OC(O)C(C(C1O)O)O
• InChI: InChI=1S/C6H10O7.C6H12O6.C5H10O5/c7-1-2(8)4(5(10)11)13-6(12)3(1)9;7-1-2-3(8)4(9)5(10)6(11)12-2;6-2-1-10-5(9)4(8)3(2)7/h1-4,6-9,12H,(H,10,11);2-11H,1H2;2-9H,1H2
• InChIKey: NUQWUQZNAJFQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid; 6-(hydroxymethyl)oxane-2,3,4,5-tetrol; oxane-2,3,4,5-tetrol
• IUPAC传统名: D-galacturonic acid; d-galactose; xylose

登记号

• PubChem SID: 164244264
• PubChem CID: 16397055

理论计算性质

• Acid pKa: 3.207791
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.8822365
• LogD (pH = 7.4): -6.0563807
• Log P: -2.6122646
• 摩尔折射率: 35.7908 cm^3
• 极化性: 15.209947 Å^3
• 极化表面积: 127.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Polymer (?n,m,l n+m+l=185
• 分类: Rare Derivatives of Natural Compounds