2-[(3,5-dimethoxyphenyl)(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]-3-hydroxy-6-methyl-4H-pyran-4-one

• ChemBase编号: 227323
• 分子式: C21H20O8
• 平均质量: 400.3787
• 单一同位素质量: 400.1158176
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc(cc(c2)OC)OC)c(c(=O)cc(o1)C)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C21H20O8/c1-10-5-15(22)18(24)20(28-10)17(21-19(25)16(23)6-11(2)29-21)12-7-13(26-3)9-14(8-12)27-4/h5-9,17,24-25H,1-4H3
• InChIKey: NIQPCNNKWBMTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethoxyphenyl)(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]-3-hydroxy-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[(3,5-dimethoxyphenyl)(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one

登记号

• PubChem SID: 164283233
• PubChem CID: 71754451

理论计算性质

• Acid pKa: 8.641067
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.9692914
• LogD (pH = 7.4): 1.9451286
• Log P: 1.9696051
• 摩尔折射率: 109.9192 cm^3
• 极化性: 39.726276 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds