(14Z)-14-(hydroxyimino)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,5,7,9-tetraene-4,13-dione

• ChemBase编号: 185305
• 分子式: C14H11NO5
• 平均质量: 273.24084
• 单一同位素质量: 273.06372246
• SMILES: c12/C(=N/O)/C(=O)C(Oc2ccc2c1oc(=O)cc2)(C)C
• Canonical SMILES: O/N=C\1/c2c(ccc3c2oc(=O)cc3)OC(C1=O)(C)C
• InChI: InChI=1S/C14H11NO5/c1-14(2)13(17)11(15-18)10-8(20-14)5-3-7-4-6-9(16)19-12(7)10/h3-6,18H,1-2H3/b15-11-
• InChIKey: DSUNMPUXAFGTNW-PTNGSMBKSA-N

名称和登记号

名称

• IUPAC标准名: (14Z)-14-(hydroxyimino)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione
• IUPAC传统名: (14Z)-14-(hydroxyimino)-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione

登记号

• PubChem SID: 164241215
• PubChem CID: 6407889

理论计算性质

• Acid pKa: 4.1638055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86700994
• LogD (pH = 7.4): -0.13557464
• Log P: 2.1848946
• 摩尔折射率: 70.2304 cm^3
• 极化性: 26.404242 Å^3
• 极化表面积: 85.19 Å^2
• 可自由旋转的化学键: 0
• 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