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

• ChemBase编号: 227546
• 分子式: C22H22O9
• 平均质量: 430.40468
• 单一同位素质量: 430.12638228
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2c(c(c(cc2)OC)OC)OC)c(c(=O)cc(o1)C)O
• Canonical SMILES: COc1c(OC)c(OC)ccc1C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C22H22O9/c1-10-8-13(23)17(25)21(30-10)16(22-18(26)14(24)9-11(2)31-22)12-6-7-15(27-3)20(29-5)19(12)28-4/h6-9,16,25-26H,1-5H3
• InChIKey: LEKLGAYQDLJCEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283456
• PubChem CID: 71754676

理论计算性质

• Acid pKa: 8.573296
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 1.8115672
• LogD (pH = 7.4): 1.7834054
• Log P: 1.8119339
• 摩尔折射率: 116.3824 cm^3
• 极化性: 42.27655 Å^3
• 极化表面积: 120.75 Å^2
• 可自由旋转的化学键: 6
• 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