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

• ChemBase编号: 227917
• 分子式: C29H20O9
• 平均质量: 512.4637
• 单一同位素质量: 512.11073222
• SMILES: c12c(c3C(c4c(=O)c5c(oc4)ccc(c5)OC)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)OC
• InChI: InChI=1S/C29H20O9/c1-34-15-5-3-14(4-6-15)19-12-37-29-25-17(10-24(31)38-23(25)11-21(30)26(29)28(19)33)20-13-36-22-8-7-16(35-2)9-18(22)27(20)32/h3-9,11-13,17,30H,10H2,1-2H3
• InChIKey: GLZKITASFGBKCS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283827
• PubChem CID: 71755036

理论计算性质

• Acid pKa: 8.05619
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.2795763
• LogD (pH = 7.4): 4.194958
• Log P: 4.2807713
• 摩尔折射率: 134.2344 cm^3
• 极化性: 51.378807 Å^3
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 4
• 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