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

• ChemBase编号: 227465
• 分子式: C20H18O7
• 平均质量: 370.35272
• 单一同位素质量: 370.10525292
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc(OC)ccc2)c(c(=O)cc(o1)C)O
• Canonical SMILES: COc1cccc(c1)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C20H18O7/c1-10-7-14(21)17(23)19(26-10)16(12-5-4-6-13(9-12)25-3)20-18(24)15(22)8-11(2)27-20/h4-9,16,23-24H,1-3H3
• InChIKey: BEZGWYRMPHJIFM-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)(3-methoxyphenyl)methyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)(3-methoxyphenyl)methyl]-6-methylpyran-4-one

登记号

• PubChem SID: 164283375
• PubChem CID: 71754596

理论计算性质

• Acid pKa: 8.739562
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1270263
• LogD (pH = 7.4): 2.107698
• Log P: 2.1272764
• 摩尔折射率: 103.456 cm^3
• 极化性: 37.182377 Å^3
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 4
• 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