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

• ChemBase编号: 208032
• 分子式: C16H12O6
• 平均质量: 300.26288
• 单一同位素质量: 300.0633881
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)OC)cccc3
• Canonical SMILES: COC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C16H12O6/c1-20-14(18)8-21-9-6-11(17)15-13(7-9)22-12-5-3-2-4-10(12)16(15)19/h2-7,17H,8H2,1H3
• InChIKey: ORWIPODJYWLODD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263942
• PubChem CID: 6216559

理论计算性质

• Acid pKa: 9.51925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7722397
• LogD (pH = 7.4): 2.76902
• Log P: 2.772281
• 摩尔折射率: 76.1141 cm^3
• 极化性: 29.606434 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