methyl 2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetate

• ChemBase编号: 119804
• 分子式: C18H20O6
• 平均质量: 332.3478
• 单一同位素质量: 332.12598836
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C18H20O6/c1-10-7-14(19)23-17-11-5-6-18(2,3)24-12(11)8-13(16(10)17)22-9-15(20)21-4/h7-8H,5-6,9H2,1-4H3
• InChIKey: QPNUBUUAGHTCEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162108176
• PubChem CID: 17571560

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.572898
• LogD (pH = 7.4): 2.572898
• Log P: 2.572898
• 摩尔折射率: 86.5783 cm^3
• 极化性: 33.63535 Å^3
• 极化表面积: 71.06 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