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

• ChemBase编号: 227624
• 分子式: C30H20O9
• 平均质量: 524.4744
• 单一同位素质量: 524.11073222
• SMILES: c12c(c3C(c4oc(cc4)c4ccc(C(=O)O)cc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(o1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C30H20O9/c1-36-18-8-6-15(7-9-18)20-14-37-29-26-19(12-25(32)39-24(26)13-21(31)27(29)28(20)33)23-11-10-22(38-23)16-2-4-17(5-3-16)30(34)35/h2-11,13-14,19,31H,12H2,1H3,(H,34,35)
• InChIKey: KAEZEKAYJSEXJU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283534
• PubChem CID: 71754746

理论计算性质

• Acid pKa: 3.8975189
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.457924
• LogD (pH = 7.4): 1.7662367
• Log P: 5.0671806
• 摩尔折射率: 137.963 cm^3
• 极化性: 53.686184 Å^3
• 极化表面积: 132.5 Å^2
• 可自由旋转的化学键: 5
• 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