methyl 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoate

• ChemBase编号: 166396
• 分子式: C24H28O3
• 平均质量: 364.47732
• 单一同位素质量: 364.20384476
• SMILES: C1(CCC(c2c1cc(c(c2)C)C(=O)c1ccc(cc1)C(=O)OC)(C)C)(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C24H28O3/c1-15-13-19-20(24(4,5)12-11-23(19,2)3)14-18(15)21(25)16-7-9-17(10-8-16)22(26)27-6/h7-10,13-14H,11-12H2,1-6H3
• InChIKey: DYVLPJYIGJZAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoate
• IUPAC传统名: methyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
• 别名: Methyl 4-[(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoate; 4-[(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]-benzoic Acid Methyl Ester; Desmethylene Oxo-bexarotene Methyl Ester

登记号

• CAS号: 153559-45-6
• PubChem SID: 162260529
• PubChem CID: 11726298

理论计算性质

• 极化性: 42.01638 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.575884
• LogD (pH = 7.4): 6.575884
• Log P: 6.575884
• 摩尔折射率: 109.2296 cm^3

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D291135

A possible drug candidate in the treatment of cancers. Intermediate in the preparation of tetramethylcyclohexane derivatives as retinoid X receptors modulators.