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

• ChemBase ID: 166396
• Molecular Formular: C24H28O3
• Molecular Mass: 364.47732
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoate
• IUPAC Traditional name: methyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Polarizability: 42.01638 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.575884
• LogD (pH = 7.4): 6.575884
• Log P: 6.575884
• Molar Refractivity: 109.2296 cm^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

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.