methyl 2-[4,8-dimethyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate

• ChemBase编号: 196167
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC(C)C
• InChI: InChI=1S/C17H20O5/c1-9(2)21-14-7-6-12-10(3)13(8-15(18)20-5)17(19)22-16(12)11(14)4/h6-7,9H,8H2,1-5H3
• InChIKey: UZLWQCOQPRXSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4,8-dimethyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-(7-isopropoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate

登记号

• PubChem SID: 164252077
• PubChem CID: 907284

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8776588
• LogD (pH = 7.4): 2.8776588
• Log P: 2.8776588
• 摩尔折射率: 81.895 cm^3
• 极化性: 31.813835 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 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