4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-[5-methyl-2-(propan-2-yl)phenoxy]acetate

• ChemBase编号: 189681
• 分子式: C24H24O5
• 平均质量: 392.44436
• 单一同位素质量: 392.16237387
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)COc1c(ccc(c1)C)C(C)C)cc3)CCC2
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C24H24O5/c1-14(2)17-9-7-15(3)11-21(17)27-13-23(25)28-16-8-10-19-18-5-4-6-20(18)24(26)29-22(19)12-16/h7-12,14H,4-6,13H2,1-3H3
• InChIKey: YUFGEZGRTNQGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-[5-methyl-2-(propan-2-yl)phenoxy]acetate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-(2-isopropyl-5-methylphenoxy)acetate

登记号

• PubChem SID: 164245591
• PubChem CID: 1591279

理论计算性质

• 极化性: 42.40112 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3417425
• LogD (pH = 7.4): 5.3417425
• Log P: 5.3417425
• 摩尔折射率: 109.313 cm^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds