7-hydroxy-4-methyl-2H-chromen-2-one 4-methyl-2-oxo-2H-chromen-7-yl heptanoate

• ChemBase编号: 186268
• 分子式: C27H28O7
• 平均质量: 464.50702
• 单一同位素质量: 464.18350324
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCCCC)C.c12oc(=O)cc(c1ccc(c2)O)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)cc2C.CCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H20O4.C10H8O3/c1-3-4-5-6-7-16(18)20-13-8-9-14-12(2)10-17(19)21-15(14)11-13;1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h8-11H,3-7H2,1-2H3;2-5,11H,1H3
• InChIKey: PDBLXFSNQYVMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-methyl-2H-chromen-2-one 4-methyl-2-oxo-2H-chromen-7-yl heptanoate
• IUPAC传统名: 4-methylumbelliferone 4-methyl-2-oxochromen-7-yl heptanoate

登记号

• PubChem SID: 164242178
• PubChem CID: 16396532

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1688256
• LogD (pH = 7.4): 4.1688256
• Log P: 4.1688256
• 摩尔折射率: 79.9939 cm^3
• 极化性: 31.17342 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 1:1
• 分类: Rare Derivatives of Natural Compounds