2-{4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy}acetic acid

• ChemBase编号: 228169
• 分子式: C28H22O10
• 平均质量: 518.46828
• 单一同位素质量: 518.1212969
• SMILES: c12c(c3C(c4cc(c(OCC(=O)O)cc4)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)O)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C28H22O10/c1-34-16-6-3-14(4-7-16)18-12-37-28-25-17(10-24(32)38-22(25)11-19(29)26(28)27(18)33)15-5-8-20(21(9-15)35-2)36-13-23(30)31/h3-9,11-12,17,29H,10,13H2,1-2H3,(H,30,31)
• InChIKey: NADACZVNVSKPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy}acetic acid
• IUPAC传统名: 4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9H,10H-pyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxyacetic acid

登记号

• PubChem SID: 164284079
• PubChem CID: 71755285

理论计算性质

• Acid pKa: 3.1007335
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 1.6515776
• LogD (pH = 7.4): 0.4755968
• Log P: 4.0227194
• 摩尔折射率: 132.2362 cm^3
• 极化性: 51.01277 Å^3
• 极化表面积: 137.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds