3-(4-methoxyphenyl)-4',4',6,6-tetramethyl-4,5,6,7-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4,6'-trione

• ChemBase编号: 187576
• 分子式: C24H28O5
• 平均质量: 396.47612
• 单一同位素质量: 396.193674
• SMILES: C12(OC3=C(C1c1ccc(cc1)OC)C(=O)CC(C3)(C)C)C(=O)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1)C1C2=C(OC31C(=O)CC(CC3=O)(C)C)CC(CC2=O)(C)C
• InChI: InChI=1S/C24H28O5/c1-22(2)10-16(25)20-17(11-22)29-24(18(26)12-23(3,4)13-19(24)27)21(20)14-6-8-15(28-5)9-7-14/h6-9,21H,10-13H2,1-5H3
• InChIKey: UOHWGFGFGIUWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-4',4',6,6-tetramethyl-4,5,6,7-tetrahydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4,6'-trione
• IUPAC传统名: 3-(4-methoxyphenyl)-4',4',6,6-tetramethyl-5,7-dihydro-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4,6'-trione

登记号

• PubChem SID: 164243486
• PubChem CID: 2856255

理论计算性质

• Acid pKa: 18.240189
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9096339
• LogD (pH = 7.4): 3.9096339
• Log P: 3.9096339
• 摩尔折射率: 109.8231 cm^3
• 极化性: 42.639217 Å^3
• 极化表面积: 69.67 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: Derivatives & analogs of Natural Compounds