6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 6-methyloxane-2,3,4,5-tetrol; bis(oxane-2,3,4,5-tetrol)

• ChemBase编号: 188515
• 分子式: C22H44O21
• 平均质量: 644.57216
• 单一同位素质量: 644.23750843
• SMILES: C1(C(C(C(OC1O)C)O)O)O.C1(C(C(C(OC1O)CO)O)O)O.C1(C(C(COC1O)O)O)O.C1(C(C(COC1O)O)O)O
• Canonical SMILES: OC1C(C)OC(C(C1O)O)O.OC1COC(C(C1O)O)O.OC1COC(C(C1O)O)O.OCC1OC(O)C(C(C1O)O)O
• InChI: InChI=1S/C6H12O6.C6H12O5.2C5H10O5/c7-1-2-3(8)4(9)5(10)6(11)12-2;1-2-3(7)4(8)5(9)6(10)11-2;2*6-2-1-10-5(9)4(8)3(2)7/h2-11H,1H2;2-10H,1H3;2*2-9H,1H2
• InChIKey: FHBAODKTCNTWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)oxane-2,3,4,5-tetrol; 6-methyloxane-2,3,4,5-tetrol; bis(oxane-2,3,4,5-tetrol)
• IUPAC传统名: 6-methyloxane-2,3,4,5-tetrol; d-galactose; bis(xylose)

登记号

• PubChem SID: 164244425
• PubChem CID: 16397116

理论计算性质

• Acid pKa: 11.298101
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• 摩尔折射率: 35.9234 cm^3
• 极化性: 15.155883 Å^3
• 极化表面积: 110.38 Å^2
• 可自由旋转的化学键: 1
• 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=308
• 分类: Rare Derivatives of Natural Compounds