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

• ChemBase编号: 228042
• 分子式: C17H14O7
• 平均质量: 330.28886
• 单一同位素质量: 330.07395279
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2occc2)c(c(=O)cc(o1)C)O
• Canonical SMILES: Cc1cc(=O)c(c(o1)C(c1oc(C)cc(=O)c1O)c1ccco1)O
• InChI: InChI=1S/C17H14O7/c1-8-6-10(18)14(20)16(23-8)13(12-4-3-5-22-12)17-15(21)11(19)7-9(2)24-17/h3-7,13,20-21H,1-2H3
• InChIKey: JBVUOTVKJABDCQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283952
• PubChem CID: 71755160

理论计算性质

• Acid pKa: 8.416531
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4498401
• LogD (pH = 7.4): 1.4098146
• Log P: 1.450366
• 摩尔折射率: 89.1769 cm^3
• 极化性: 31.590757 Å^3
• 极化表面积: 106.2 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