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

• ChemBase编号: 185578
• 分子式: C25H30O6
• 平均质量: 426.5021
• 单一同位素质量: 426.20423868
• SMILES: C12(C(C3=C(O1)CC(CC3=O)(C)C)c1cc(c(cc1)OC)OC)C(=O)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C1C2=C(OC31C(=O)CC(CC3=O)(C)C)CC(CC2=O)(C)C
• InChI: InChI=1S/C25H30O6/c1-23(2)10-15(26)21-18(11-23)31-25(19(27)12-24(3,4)13-20(25)28)22(21)14-7-8-16(29-5)17(9-14)30-6/h7-9,22H,10-13H2,1-6H3
• InChIKey: LWEOGRXFPIITSY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241488
• PubChem CID: 3119498

理论计算性质

• Acid pKa: 18.24017
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7519624
• LogD (pH = 7.4): 3.7519624
• Log P: 3.7519624
• 摩尔折射率: 116.2863 cm^3
• 极化性: 45.17087 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 3
• 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