6-hydroxy-2-(4-hydroxy-3-iodo-5-methoxyphenyl)-4H-chromen-4-one

• ChemBase编号: 200396
• 分子式: C16H11IO5
• 平均质量: 410.16001
• 单一同位素质量: 409.96512145
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1cc(c(c(c1)OC)O)I
• Canonical SMILES: COc1cc(cc(c1O)I)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C16H11IO5/c1-21-15-5-8(4-11(17)16(15)20)14-7-12(19)10-6-9(18)2-3-13(10)22-14/h2-7,18,20H,1H3
• InChIKey: KLQBDBAZDWSLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2-(4-hydroxy-3-iodo-5-methoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 6-hydroxy-2-(4-hydroxy-3-iodo-5-methoxyphenyl)chromen-4-one

登记号

• PubChem SID: 164256306
• PubChem CID: 1285710

理论计算性质

• Acid pKa: 8.10762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.130465
• LogD (pH = 7.4): 3.053247
• Log P: 3.1315277
• 摩尔折射率: 90.7587 cm^3
• 极化性: 34.228188 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 2
• 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