methyl 2-[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetate

• ChemBase编号: 214699
• 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)OC)c(ccc3)C
• Canonical SMILES: COC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C17H14O6/c1-9-4-3-5-11-16(20)15-12(18)6-10(22-8-14(19)21-2)7-13(15)23-17(9)11/h3-7,18H,8H2,1-2H3
• InChIKey: BMPSSKFVDNCMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetate
• IUPAC传统名: methyl 2-[(1-hydroxy-5-methyl-9-oxoxanthen-3-yl)oxy]acetate

登记号

• PubChem SID: 164270609
• PubChem CID: 6236274

理论计算性质

• Acid pKa: 9.518493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2856612
• LogD (pH = 7.4): 3.282436
• Log P: 3.2857025
• 摩尔折射率: 81.1553 cm^3
• 极化性: 31.36491 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