methyl 2-{4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetate

• ChemBase编号: 196025
• 分子式: C26H30O5
• 平均质量: 422.5134
• 单一同位素质量: 422.20932406
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(c(c(c(c1C)C)C)C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C26H30O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-30-23-10-9-20-18(6)21(11-24(27)29-8)26(28)31-25(20)19(23)7/h9-10H,11-12H2,1-8H3
• InChIKey: CXWPSARVMFMNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]chromen-3-yl}acetate

登记号

• PubChem SID: 164251935
• PubChem CID: 1799901

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.395856
• LogD (pH = 7.4): 6.395856
• Log P: 6.395856
• 摩尔折射率: 122.5462 cm^3
• 极化性: 46.52106 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds