2-[3-(3,4-dimethoxyphenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid

• ChemBase编号: 216769
• 分子式: C23H20O7
• 平均质量: 408.4007
• 单一同位素质量: 408.12090298
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c1cc1c(c2C)oc(=O)c(c1C)CC(=O)O
• InChI: InChI=1S/C23H20O7/c1-11-14-8-16-17(13-5-6-18(27-3)19(7-13)28-4)10-29-21(16)12(2)22(14)30-23(26)15(11)9-20(24)25/h5-8,10H,9H2,1-4H3,(H,24,25)
• InChIKey: WRPRMQQFFURNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,4-dimethoxyphenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid
• IUPAC传统名: [3-(3,4-dimethoxyphenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid

登记号

• PubChem SID: 164272679
• PubChem CID: 8016338

理论计算性质

• Acid pKa: 4.4822273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5508146
• LogD (pH = 7.4): 0.7837621
• Log P: 3.6070592
• 摩尔折射率: 108.399 cm^3
• 极化性: 43.856262 Å^3
• 极化表面积: 95.2 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: Derivatives & analogs of Natural Compounds