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

• ChemBase编号: 182886
• 分子式: C27H20O8
• 平均质量: 472.4429
• 单一同位素质量: 472.1158176
• SMILES: c1([C@@H](c2c(c3c(oc2=O)cccc3)O)c2c(ccc(c2)OC)OC)c(c2c(oc1=O)cccc2)O
• Canonical SMILES: COc1ccc(cc1[C@H](c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2)OC
• InChI: InChI=1S/C27H20O8/c1-32-14-11-12-18(33-2)17(13-14)21(22-24(28)15-7-3-5-9-19(15)34-26(22)30)23-25(29)16-8-4-6-10-20(16)35-27(23)31/h3-13,21,28-29H,1-2H3
• InChIKey: VVDLKTZWAKVEBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238796
• PubChem CID: 54685612

理论计算性质

• Acid pKa: 5.5871997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7606974
• LogD (pH = 7.4): 0.16758612
• Log P: 3.0479124
• 摩尔折射率: 126.7628 cm^3
• 极化性: 48.3829 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 5
• 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