4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylbenzoic acid

• ChemBase编号: 127640
• 分子式: C24H20O10
• 平均质量: 468.4096
• 单一同位素质量: 468.10564684
• SMILES: O=C(Oc1cc(c(C(=O)O)c(O)c1)C)c1c(cc(OC(=O)c2c(cc(O)cc2O)C)cc1O)C
• Canonical SMILES: Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
• InChIKey: ATQPZSQVWCPVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoyloxy]-2-hydroxy-6-methylbenzoic acid
• IUPAC传统名: gyrophoric acid
• 别名: Gyrophoric acid; Triorsellinic acid; Gyrophoric acid

登记号

• CAS号: 548-89-0
• PubChem SID: 162221958
• PubChem CID: 135728
• CHEMBL: 470648
• Chemspider ID: 119550
• 维基百科标题: Gyrophoric_acid

理论计算性质

• Acid pKa: 2.8407047
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 4.6240144
• LogD (pH = 7.4): 3.709568
• Log P: 7.2297025
• 摩尔折射率: 119.9672 cm^3
• 极化性: 44.83416 Å^3
• 极化表面积: 170.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 分类: Genuine Natural Compounds