2-[(2,4-dimethoxyphenyl)[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one

• ChemBase编号: 227647
• 分子式: C21H20O10
• 平均质量: 432.3775
• 单一同位素质量: 432.10564684
• SMILES: c1(C(c2c(c(=O)cc(o2)CO)O)c2c(cc(cc2)OC)OC)c(c(=O)cc(o1)CO)O
• Canonical SMILES: COc1cc(OC)ccc1C(c1oc(CO)cc(=O)c1O)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C21H20O10/c1-28-10-3-4-13(16(7-10)29-2)17(20-18(26)14(24)5-11(8-22)30-20)21-19(27)15(25)6-12(9-23)31-21/h3-7,17,22-23,26-27H,8-9H2,1-2H3
• InChIKey: KQFDCFDXMKBPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethoxyphenyl)[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
• IUPAC传统名: 2-[(2,4-dimethoxyphenyl)[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

登记号

• PubChem SID: 164283557
• PubChem CID: 71754772

理论计算性质

• Acid pKa: 8.476899
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -0.12467252
• LogD (pH = 7.4): -0.15965356
• Log P: -0.12421479
• 摩尔折射率: 113.0066 cm^3
• 极化性: 41.066063 Å^3
• 极化表面积: 151.98 Å^2
• 可自由旋转的化学键: 7
• 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