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

• ChemBase编号: 184818
• 分子式: C26H16O8
• 平均质量: 456.40044
• 单一同位素质量: 456.08451747
• SMILES: c1(c(c2c(oc1=O)cccc2)O)[C@@H](c1c(c2c(oc1=O)cccc2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1oc2ccccc2c(c1[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C26H16O8/c27-23-14-5-1-3-7-16(14)33-25(29)21(23)20(13-9-10-18-19(11-13)32-12-31-18)22-24(28)15-6-2-4-8-17(15)34-26(22)30/h1-11,20,27-28H,12H2
• InChIKey: RRHGSCFLDXVUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2H-1,3-benzodioxol-5-yl(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one
• IUPAC传统名: 3-[2H-1,3-benzodioxol-5-yl(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

登记号

• PubChem SID: 164240728
• PubChem CID: 54688868

理论计算性质

• Acid pKa: 5.485812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6395621
• LogD (pH = 7.4): -0.07714758
• Log P: 2.9864883
• 摩尔折射率: 119.6033 cm^3
• 极化性: 45.8271 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