2-{4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetic acid

• ChemBase编号: 197432
• 分子式: C25H28O5
• 平均质量: 408.48682
• 单一同位素质量: 408.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(c(c(c(c1C)C)C)C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C25H28O5/c1-12-13(2)15(4)21(16(5)14(12)3)11-29-22-9-8-19-17(6)20(10-23(26)27)25(28)30-24(19)18(22)7/h8-9H,10-11H2,1-7H3,(H,26,27)
• InChIKey: YALFTHUYDYBKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetic acid
• IUPAC传统名: {4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]chromen-3-yl}acetic acid

登记号

• PubChem SID: 164253342
• PubChem CID: 1751094

理论计算性质

• Acid pKa: 3.6120317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.366212
• LogD (pH = 7.4): 2.9111588
• Log P: 6.249962
• 摩尔折射率: 117.7771 cm^3
• 极化性: 44.42681 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds