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

• ChemBase编号: 208710
• 分子式: C17H18O6
• 平均质量: 318.32122
• 单一同位素质量: 318.1103383
• SMILES: c12c(c(cc(=O)o2)CC(=O)O)c(cc2c1CCC(O2)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(CC(=O)O)cc(=O)o2
• InChI: InChI=1S/C17H18O6/c1-17(2)5-4-10-11(23-17)8-12(21-3)15-9(6-13(18)19)7-14(20)22-16(10)15/h7-8H,4-6H2,1-3H3,(H,18,19)
• InChIKey: VHIZASLWZCYTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methoxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-4-yl}acetic acid
• IUPAC传统名: {5-methoxy-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-4-yl}acetic acid

登记号

• PubChem SID: 164264620
• PubChem CID: 1785096

理论计算性质

• Acid pKa: 3.4259422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.010600951
• LogD (pH = 7.4): -1.3228635
• Log P: 2.0733476
• 摩尔折射率: 81.991 cm^3
• 极化性: 31.560856 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 3
• 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