methyl 4-[5,5,8,8-tetrakis(13C)methyl-3-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate

• ChemBase ID: 166397
• Molecular Formular: C24H28O3
• Molecular Mass: 368.44793935
• Monoisotopic Mass: 368.21726411
• SMILES: C1(CCC(c2c1cc(c(c2)C)C(=O)c1ccc(cc1)C(=O)OC)([13CH3])[13CH3])([13CH3])[13CH3]
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)c1cc2c(cc1C)C([13CH3])([13CH3])CCC2([13CH3])[13CH3]
• 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/i2+1,3+1,4+1,5+1
• InChIKey: DYVLPJYIGJZAKF-LBHFFFFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5,5,8,8-tetrakis(^1^3C)methyl-3-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate
• IUPAC Traditional name: methyl 4-[5,5,8,8-tetrakis(^1^3C)methyl-3-methyl-6,7-dihydronaphthalene-2-carbonyl]benzoate
• Synonyms: Methyl 4-[(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoate -13C4; 4-[(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]-benzoic Acid Methyl Ester -13C4; Desmethylene Oxobexarotene-13C4 Methyl Ester

Database IDs

• PubChem SID: 162260530
• PubChem CID: 71315720

CALCULATED PROPERTIES

• 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
• Polarizability: 42.01638 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - D291137

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