2-[2H-1,3-benzodioxol-5-yl(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]-3-hydroxy-6-methyl-4H-pyran-4-one

• ChemBase编号: 228173
• 分子式: C20H16O8
• 平均质量: 384.33624
• 单一同位素质量: 384.08451747
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc3c(OCO3)cc2)c(c(=O)cc(o1)C)O
• Canonical SMILES: Cc1cc(=O)c(c(o1)C(c1oc(C)cc(=O)c1O)c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C20H16O8/c1-9-5-12(21)17(23)19(27-9)16(20-18(24)13(22)6-10(2)28-20)11-3-4-14-15(7-11)26-8-25-14/h3-7,16,23-24H,8H2,1-2H3
• InChIKey: VXHUCYYEMKWKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2H-1,3-benzodioxol-5-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-[2H-1,3-benzodioxol-5-yl(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one

登记号

• PubChem SID: 164284083
• PubChem CID: 71755289

理论计算性质

• Acid pKa: 8.519783
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.9077665
• LogD (pH = 7.4): 1.8760036
• Log P: 1.9081812
• 摩尔折射率: 102.7597 cm^3
• 极化性: 37.182823 Å^3
• 极化表面积: 111.52 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