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

• ChemBase编号: 197517
• 分子式: C19H22O5
• 平均质量: 330.37498
• 单一同位素质量: 330.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C19H22O5/c1-11(2)8-9-23-16-7-6-14-12(3)15(10-17(20)22-5)19(21)24-18(14)13(16)4/h6-8H,9-10H2,1-5H3
• InChIKey: NTKUPZOCCYLBDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253427
• PubChem CID: 907540

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4655218
• LogD (pH = 7.4): 3.4655218
• Log P: 3.4655218
• 摩尔折射率: 91.8458 cm^3
• 极化性: 35.24348 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