13-oxo-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl acetate

• ChemBase编号: 192685
• 分子式: C14H12O4
• 平均质量: 244.24268
• 单一同位素质量: 244.07355886
• SMILES: c12c(oc3c1cc(OC(=O)C)cc3)CCCC2=O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c1C(=O)CCCc1o2
• InChI: InChI=1S/C14H12O4/c1-8(15)17-9-5-6-12-10(7-9)14-11(16)3-2-4-13(14)18-12/h5-7H,2-4H2,1H3
• InChIKey: RUFWBYHPYKXLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-oxo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yl acetate
• IUPAC传统名: 13-oxo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yl acetate

登记号

• PubChem SID: 164248595
• PubChem CID: 608763

理论计算性质

• Acid pKa: 15.3652725
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8116027
• LogD (pH = 7.4): 1.8116027
• Log P: 1.8116027
• 摩尔折射率: 64.3317 cm^3
• 极化性: 25.827229 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds