ethyl 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate

• ChemBase编号: 208034
• 分子式: C17H14O6
• 平均质量: 314.28946
• 单一同位素质量: 314.07903817
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)OCC)cccc3
• Canonical SMILES: CCOC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C17H14O6/c1-2-21-15(19)9-22-10-7-12(18)16-14(8-10)23-13-6-4-3-5-11(13)17(16)20/h3-8,18H,2,9H2,1H3
• InChIKey: MNDDVNNUUPBREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate
• IUPAC传统名: ethyl 2-[(1-hydroxy-9-oxoxanthen-3-yl)oxy]acetate

登记号

• PubChem SID: 164263944
• PubChem CID: 6216560

理论计算性质

• Acid pKa: 9.51925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1290476
• LogD (pH = 7.4): 3.125828
• Log P: 3.1290889
• 摩尔折射率: 80.8627 cm^3
• 极化性: 31.438164 Å^3
• 极化表面积: 82.06 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