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

• ChemBase编号: 208372
• 分子式: C19H22O6
• 平均质量: 346.37438
• 单一同位素质量: 346.14163842
• SMILES: c12c(c(cc(=O)o2)CC(=O)OCC)c(cc2c1CCC(O2)(C)C)OC
• Canonical SMILES: CCOC(=O)Cc1cc(=O)oc2c1c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C19H22O6/c1-5-23-15(20)8-11-9-16(21)24-18-12-6-7-19(2,3)25-13(12)10-14(22-4)17(11)18/h9-10H,5-8H2,1-4H3
• InChIKey: TZFRPWIAFCSADL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264282
• PubChem CID: 1783649

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5760496
• LogD (pH = 7.4): 2.5760496
• Log P: 2.5760496
• 摩尔折射率: 91.5087 cm^3
• 极化性: 35.468014 Å^3
• 极化表面积: 71.06 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