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

• ChemBase编号: 228032
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: c1(c(c(=O)cc(o1)C)O)C(c1c(c(=O)cc(o1)C)O)c1ccccc1
• Canonical SMILES: Cc1cc(=O)c(c(o1)C(c1oc(C)cc(=O)c1O)c1ccccc1)O
• InChI: InChI=1S/C19H16O6/c1-10-8-13(20)16(22)18(24-10)15(12-6-4-3-5-7-12)19-17(23)14(21)9-11(2)25-19/h3-9,15,22-23H,1-2H3
• InChIKey: UGZSMRKCRIKPIN-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)(phenyl)methyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)(phenyl)methyl]-6-methylpyran-4-one

登记号

• PubChem SID: 164283942
• PubChem CID: 71755151

理论计算性质

• Acid pKa: 8.86015
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2847583
• LogD (pH = 7.4): 2.2700655
• Log P: 2.2849476
• 摩尔折射率: 96.9928 cm^3
• 极化性: 34.64261 Å^3
• 极化表面积: 93.06 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: Derivatives & analogs of Natural Compounds