5-hydroxy-10-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 227637
• 分子式: C27H20O9
• 平均质量: 488.4423
• 单一同位素质量: 488.11073222
• SMILES: c12c(c3C(c4cc5c(c(c4)OC)OCO5)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C27H20O9/c1-31-15-5-3-13(4-6-15)17-11-33-27-23-16(14-7-20(32-2)26-21(8-14)34-12-35-26)9-22(29)36-19(23)10-18(28)24(27)25(17)30/h3-8,10-11,16,28H,9,12H2,1-2H3
• InChIKey: QCBIFBDKHRVSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-10-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-10-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283547
• PubChem CID: 71754761

理论计算性质

• Acid pKa: 8.056353
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.324446
• LogD (pH = 7.4): 4.2398567
• Log P: 4.3256407
• 摩尔折射率: 125.4553 cm^3
• 极化性: 48.575634 Å^3
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 4
• 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