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

• ChemBase编号: 220751
• 分子式: C24H24O6
• 平均质量: 408.44376
• 单一同位素质量: 408.15728849
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc(c(cc1)O)OC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C24H24O6/c1-4-5-6-15-11-21(27)29-20-9-13(2)22-17(26)12-18(30-24(22)23(15)20)14-7-8-16(25)19(10-14)28-3/h7-11,18,25H,4-6,12H2,1-3H3
• InChIKey: POMHTPFXPZXWPY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276661
• PubChem CID: 42648658

理论计算性质

• Acid pKa: 9.910195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5911865
• LogD (pH = 7.4): 4.589873
• Log P: 4.591203
• 摩尔折射率: 112.408 cm^3
• 极化性: 43.078968 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds