methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

• ChemBase编号: 5806
• 分子式: C16H16O6
• 平均质量: 304.29464
• 单一同位素质量: 304.09468823
• SMILES: O=C(OC)c1c(O)cc(cc1C)Oc1cc(cc(c1O)O)C
• Canonical SMILES: COC(=O)c1c(C)cc(cc1O)Oc1cc(C)cc(c1O)O
• InChI: InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
• InChIKey: BLXSEOJIXHWXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
• IUPAC传统名: methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
• 别名: methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

登记号

• PubChem SID: 160969233; 99444650
• PubChem CID: 11779786

理论计算性质

JChem

• Acid pKa: 8.787618
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2429347
• LogD (pH = 7.4): 4.2257185
• Log P: 4.243157
• 摩尔折射率: 80.3492 cm^3
• 极化性: 30.47218 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.89
• LOG S: -3.77
• 溶解度: 5.15e-02 g/l

详细说明

DrugBank - DB08179

Drug information: experimental