3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 185449
• 分子式: C22H26O5
• 平均质量: 370.43884
• 单一同位素质量: 370.17802393
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)C1CC(OCC1)(C)C)cc3)CCCC2
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C22H26O5/c1-22(2)12-14(9-10-26-22)19(23)13-25-15-7-8-17-16-5-3-4-6-18(16)21(24)27-20(17)11-15/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3
• InChIKey: RVOMUWCEKOTEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164241359
• PubChem CID: 3779515

理论计算性质

• Acid pKa: 17.063217
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.671811
• LogD (pH = 7.4): 3.671811
• Log P: 3.671811
• 摩尔折射率: 101.4941 cm^3
• 极化性: 39.628853 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