7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 181028
• 分子式: C21H24O5
• 平均质量: 356.41226
• 单一同位素质量: 356.16237387
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)C1CC(OCC1)(C)C)cc3)CCC2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H24O5/c1-21(2)11-13(8-9-25-21)18(22)12-24-14-6-7-16-15-4-3-5-17(15)20(23)26-19(16)10-14/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3
• InChIKey: HYIPUWHEVBJHOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164236938
• PubChem CID: 3798169

理论计算性质

• Acid pKa: 17.063217
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2272425
• LogD (pH = 7.4): 3.2272425
• Log P: 3.2272425
• 摩尔折射率: 96.8931 cm^3
• 极化性: 37.79096 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 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