(5R,6E)-5-hydroxy-1,7-diphenylhept-6-en-3-one

• ChemBase ID: 305111
• Molecular Formular: C19H20O2
• Molecular Mass: 280.3609
• Monoisotopic Mass: 280.14632988
• SMILES: c1cccc(c1)/C=C/[C@@H](CC(=O)CCc1ccccc1)O
• Canonical SMILES: O[C@H](CC(=O)CCc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C19H20O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,18,20H,12,14-15H2/b13-11+/t18-/m0/s1
• InChIKey: NEQGOKAKPXXESR-YLZCUGDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,6E)-5-hydroxy-1,7-diphenylhept-6-en-3-one
• IUPAC Traditional name: (5R,6E)-5-hydroxy-1,7-diphenylhept-6-en-3-one
• Synonyms: 5-Hydroxy-1,7-diphenyl-6-hepten-3-one

Database IDs

• CAS Number: 87095-74-7

CALCULATED PROPERTIES

• Acid pKa: 14.703526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.199109
• LogD (pH = 7.4): 4.1991086
• Log P: 4.199109
• Molar Refractivity: 86.5207 cm^3
• Polarizability: 33.3787 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder