2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid

• ChemBase编号: 119696
• 分子式: C22H20O6
• 平均质量: 380.3906
• 单一同位素质量: 380.12598836
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)O)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C22H20O6/c1-22(2)9-8-14-16(28-22)11-17(26-12-18(23)24)20-15(10-19(25)27-21(14)20)13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,24)
• InChIKey: ZPJMOXSPTXNRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid
• IUPAC传统名: ({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid
• 别名: 2-((8,8-dimethyl-2-oxo-4-phenyl-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetic acid

登记号

• PubChem SID: 162108087
• PubChem CID: 8016352

理论计算性质

• Acid pKa: 3.4018762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.475028
• LogD (pH = 7.4): 0.1583671
• Log P: 3.560808
• 摩尔折射率: 111.0799 cm^3
• 极化性: 39.256153 Å^3
• 极化表面积: 82.06 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