3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanoic acid

• ChemBase编号: 119695
• 分子式: C19H22O6
• 平均质量: 346.37438
• 单一同位素质量: 346.14163842
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)O)c(=O)o2
• InChI: InChI=1S/C19H22O6/c1-10-11(5-6-15(20)21)18(22)24-17-12-7-8-19(2,3)25-13(12)9-14(23-4)16(10)17/h9H,5-8H2,1-4H3,(H,20,21)
• InChIKey: QJTJZLXNETXUGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107739
• PubChem CID: 8022444

理论计算性质

• Acid pKa: 3.6005805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0186689
• LogD (pH = 7.4): -0.42937022
• Log P: 2.9134667
• 摩尔折射率: 90.9491 cm^3
• 极化性: 35.222878 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