2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 201319
• 分子式: C14H20O6
• 平均质量: 284.305
• 单一同位素质量: 284.12598836
• SMILES: C1(C(C(C(C(O1)CO)O)O)O)Oc1cc(c(cc1)C)C
• Canonical SMILES: OCC1OC(Oc2ccc(c(c2)C)C)C(C(C1O)O)O
• InChI: InChI=1S/C14H20O6/c1-7-3-4-9(5-8(7)2)19-14-13(18)12(17)11(16)10(6-15)20-14/h3-5,10-18H,6H2,1-2H3
• InChIKey: QUNVURUBSSMPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164257229
• PubChem CID: 2844791

理论计算性质

• Acid pKa: 12.200142
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.42845508
• LogD (pH = 7.4): 0.42844832
• Log P: 0.42845517
• 摩尔折射率: 70.2657 cm^3
• 极化性: 28.112188 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds