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

• ChemBase编号: 220820
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1c(c(c(cc1)OC)OC)OC)C)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)C1CC(=O)c2c(O1)c1c(C)cc(=O)oc1cc2C
• InChI: InChI=1S/C23H22O7/c1-11-8-17-20(12(2)9-18(25)29-17)23-19(11)14(24)10-16(30-23)13-6-7-15(26-3)22(28-5)21(13)27-4/h6-9,16H,10H2,1-5H3
• InChIKey: KGIRVCFYKOKAOR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276730
• PubChem CID: 42648675

理论计算性质

• Acid pKa: 14.175503
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.24572
• LogD (pH = 7.4): 3.24572
• Log P: 3.24572
• 摩尔折射率: 109.5505 cm^3
• 极化性: 42.013344 Å^3
• 极化表面积: 80.29 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