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

• ChemBase编号: 220837
• 分子式: C26H28O7
• 平均质量: 452.49632
• 单一同位素质量: 452.18350324
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1c(c(c(cc1)OC)OC)OC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C26H28O7/c1-6-7-8-15-12-21(28)32-20-11-14(2)22-17(27)13-19(33-26(22)23(15)20)16-9-10-18(29-3)25(31-5)24(16)30-4/h9-12,19H,6-8,13H2,1-5H3
• InChIKey: RLLRBTGQYHYMIO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276747
• PubChem CID: 42648677

理论计算性质

• Acid pKa: 14.174327
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.579426
• LogD (pH = 7.4): 4.579426
• Log P: 4.579426
• 摩尔折射率: 123.3535 cm^3
• 极化性: 47.520664 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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