methyl (4E)-4-(ethoxyimino)-6,6-dimethyl-1-oxo-3-propyl-1H,4H,5H,6H,6aH-cyclopenta[c]furan-6a-carboxylate

• ChemBase编号: 202622
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: C12(C(=C(OC1=O)CCC)/C(=N/OCC)/CC2(C)C)C(=O)OC
• Canonical SMILES: CCO/N=C/1\CC(C2(C1=C(CCC)OC2=O)C(=O)OC)(C)C
• InChI: InChI=1S/C16H23NO5/c1-6-8-11-12-10(17-21-7-2)9-15(3,4)16(12,13(18)20-5)14(19)22-11/h6-9H2,1-5H3/b17-10+
• InChIKey: DVRGVEDTRGDDLT-LICLKQGHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4E)-4-(ethoxyimino)-6,6-dimethyl-1-oxo-3-propyl-1H,4H,5H,6H,6aH-cyclopenta[c]furan-6a-carboxylate
• IUPAC传统名: methyl (6E)-6-(ethoxyimino)-4,4-dimethyl-3-oxo-1-propyl-5H-cyclopenta[c]furan-3a-carboxylate

登记号

• PubChem SID: 164258532
• PubChem CID: 6382548

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.525265
• LogD (pH = 7.4): 2.5257769
• Log P: 2.5257833
• 摩尔折射率: 80.7574 cm^3
• 极化性: 31.507122 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6
• 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