methyl 4-[bis(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]benzoate

• ChemBase编号: 227929
• 分子式: C21H18O8
• 平均质量: 398.36282
• 单一同位素质量: 398.10016754
• SMILES: c1(c(c(=O)cc(o1)C)O)C(c1c(c(=O)cc(o1)C)O)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C21H18O8/c1-10-8-14(22)17(24)19(28-10)16(20-18(25)15(23)9-11(2)29-20)12-4-6-13(7-5-12)21(26)27-3/h4-9,16,24-25H,1-3H3
• InChIKey: ZKNLNZFMGWBQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[bis(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[bis(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]benzoate

登记号

• PubChem SID: 164283839
• PubChem CID: 71755049

理论计算性质

• Acid pKa: 8.506495
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.287997
• LogD (pH = 7.4): 2.2552695
• Log P: 2.2884247
• 摩尔折射率: 109.0181 cm^3
• 极化性: 39.119564 Å^3
• 极化表面积: 119.36 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