methyl 2-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 195727
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C18H20O5/c1-11(2)7-8-22-13-5-6-14-12(3)15(10-17(19)21-4)18(20)23-16(14)9-13/h5-7,9H,8,10H2,1-4H3
• InChIKey: SIPRKAZSAVZCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164251637
• PubChem CID: 907221

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9521005
• LogD (pH = 7.4): 2.9521005
• Log P: 2.9521005
• 摩尔折射率: 86.8046 cm^3
• 极化性: 33.479263 Å^3
• 极化表面积: 61.83 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: Derivatives & analogs of Natural Compounds