4-[(4-hydroxy-2,3,5-trimethylphenyl)(2-hydroxyphenyl)methyl]-2,3,6-trimethylphenol

• ChemBase ID: 293123
• Molecular Formular: C25H28O3
• Molecular Mass: 376.48802
• Monoisotopic Mass: 376.20384476
• SMILES: Oc1ccccc1C(c1cc(C)c(O)c(C)c1C)c1cc(C)c(O)c(C)c1C
• Canonical SMILES: Oc1ccccc1C(c1cc(C)c(c(c1C)C)O)c1cc(C)c(c(c1C)C)O
• InChI: InChI=1S/C25H28O3/c1-13-11-20(15(3)17(5)24(13)27)23(19-9-7-8-10-22(19)26)21-12-14(2)25(28)18(6)16(21)4/h7-12,23,26-28H,1-6H3
• InChIKey: CLAQXRONBVEWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxy-2,3,5-trimethylphenyl)(2-hydroxyphenyl)methyl]-2,3,6-trimethylphenol
• IUPAC Traditional name: 4-[(4-hydroxy-2,3,5-trimethylphenyl)(2-hydroxyphenyl)methyl]-2,3,6-trimethylphenol
• Synonyms: 4,4'-((2-Hydroxyphenyl)methylene)bis(2,3,6-trimethylphenol)

Database IDs

• CAS Number: 184355-68-8
• MDL Number: MFCD08276381
• PubChem SID: 180678654
• PubChem CID: 21896274

CALCULATED PROPERTIES

• Acid pKa: 9.962151
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 7.65568
• LogD (pH = 7.4): 7.6545124
• Log P: 7.6556954
• Molar Refractivity: 116.6287 cm^3
• Polarizability: 43.69371 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%