methyl 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 198144
• 分子式: C18H20O5
• 平均质量: 316.3484
• 单一同位素质量: 316.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C18H20O5/c1-10(2)9-22-15-7-6-13-11(3)14(8-16(19)21-5)18(20)23-17(13)12(15)4/h6-7H,1,8-9H2,2-5H3
• InChIKey: NBABXPOMTZGRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164254054
• PubChem CID: 907669

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.078887
• LogD (pH = 7.4): 3.078887
• Log P: 3.078887
• 摩尔折射率: 86.1723 cm^3
• 极化性: 33.405563 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