4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione

• ChemBase编号: 188282
• 分子式: C20H24O3
• 平均质量: 312.40276
• 单一同位素质量: 312.17254463
• SMILES: C12(C(=O)C(C(OC1=O)/C=C/c1ccccc1)(C)C)CCCCC2
• Canonical SMILES: O=C1OC(/C=C/c2ccccc2)C(C(=O)C21CCCCC2)(C)C
• InChI: InChI=1S/C20H24O3/c1-19(2)16(12-11-15-9-5-3-6-10-15)23-18(22)20(17(19)21)13-7-4-8-14-20/h3,5-6,9-12,16H,4,7-8,13-14H2,1-2H3/b12-11+
• InChIKey: JDCIBUHMPXHPAP-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
• IUPAC传统名: 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione

登记号

• PubChem SID: 164244192
• PubChem CID: 5291593

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5448813
• LogD (pH = 7.4): 5.5448813
• Log P: 5.5448813
• 摩尔折射率: 90.2015 cm^3
• 极化性: 35.322712 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Tautomer
• 分类: Derivatives & analogs of Natural Compounds