5-hydroxy-3-(4-methoxyphenyl)-10-(6-methyl-4-oxo-4H-chromen-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 228053
• 分子式: C29H20O8
• 平均质量: 496.4643
• 单一同位素质量: 496.1158176
• SMILES: c12c(c3C(c4c(=O)c5c(oc4)ccc(c5)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C29H20O8/c1-14-3-8-22-18(9-14)27(32)20(13-35-22)17-10-24(31)37-23-11-21(30)26-28(33)19(12-36-29(26)25(17)23)15-4-6-16(34-2)7-5-15/h3-9,11-13,17,30H,10H2,1-2H3
• InChIKey: DSZYJMVYZVMKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-(4-methoxyphenyl)-10-(6-methyl-4-oxo-4H-chromen-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-3-(4-methoxyphenyl)-10-(6-methyl-4-oxochromen-3-yl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283963
• PubChem CID: 71755171

理论计算性质

• Acid pKa: 8.05619
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.950669
• LogD (pH = 7.4): 4.8660507
• Log P: 4.951864
• 摩尔折射率: 132.8124 cm^3
• 极化性: 50.600544 Å^3
• 极化表面积: 108.36 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