2-(2,5-dimethoxyphenyl)-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase编号: 220722
• 分子式: C22H20O6
• 平均质量: 380.3906
• 单一同位素质量: 380.12598836
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1c(ccc(c1)OC)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)c2c(O1)c1c(C)cc(=O)oc1cc2C)OC
• InChI: InChI=1S/C22H20O6/c1-11-7-18-21(12(2)8-19(24)27-18)22-20(11)15(23)10-17(28-22)14-9-13(25-3)5-6-16(14)26-4/h5-9,17H,10H2,1-4H3
• InChIKey: XKHSPTSHTZMZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-5,10-dimethyl-2H,3H-pyrano[2,3-f]chromene-4,8-dione

登记号

• PubChem SID: 164276632
• PubChem CID: 42648652

理论计算性质

• Acid pKa: 13.992046
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4033914
• LogD (pH = 7.4): 3.4033911
• Log P: 3.4033914
• 摩尔折射率: 103.0873 cm^3
• 极化性: 39.473057 Å^3
• 极化表面积: 71.06 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