6-methoxy-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-8-yl acetate

• ChemBase编号: 186414
• 分子式: C17H18O6
• 平均质量: 318.32122
• 单一同位素质量: 318.1103383
• SMILES: c1(c2oc(=O)ccc2cc(c1OCC=C(C)C)OC)OC(=O)C
• Canonical SMILES: COc1cc2ccc(=O)oc2c(c1OCC=C(C)C)OC(=O)C
• InChI: InChI=1S/C17H18O6/c1-10(2)7-8-21-16-13(20-4)9-12-5-6-14(19)23-15(12)17(16)22-11(3)18/h5-7,9H,8H2,1-4H3
• InChIKey: HLWOANLPPGWSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-8-yl acetate
• IUPAC传统名: 6-methoxy-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-8-yl acetate

登记号

• PubChem SID: 164242324
• PubChem CID: 716111

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4365242
• LogD (pH = 7.4): 2.4365242
• Log P: 2.4365242
• 摩尔折射率: 84.7256 cm^3
• 极化性: 32.329617 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds