(4S,6R)-6-[(E)-2-[2-(4-Fluoro-3-Methylphenyl)-4,4,6,6-Tetramethyl-1-Cyclohexenyl]Ethenyl]-4-Hydroxyoxan-2-One
[CAS# 132100-55-1]

Identification

• Name: (4S,6R)-6-[(E)-2-[2-(4-Fluoro-3-Methylphenyl)-4,4,6,6-Tetramethyl-1-Cyclohexenyl]Ethenyl]-4-Hydroxyoxan-2-One
• Synonyms: (4S,6R)-6-[(E)-2-[2-(4-Fluoro-3-Methyl-Phenyl)-4,4,6,6-Tetramethyl-1-Cyclohexenyl]Vinyl]-4-Hydroxy-Tetrahydropyran-2-One; (4S,6R)-6-[(E)-2-[2-(4-Fluoro-3-Methylphenyl)-4,4,6,6-Tetramethyl-1-Cyclohexenyl]Vinyl]-4-Hydroxy-2-Tetrahydropyranone; (4S,6R)-6-[(E)-2-[2-(4-Fluoro-3-Methyl-Phenyl)-4,4,6,6-Tetramethyl-1-Cyclohexenyl]Ethenyl]-4-Hydroxy-Oxan-2-One
• Molecular Formula: C₂₄H₃₁FO₃
• Molecular Weight: 386.51
• CAS Registry Number: 132100-55-1
• SMILES: [C@H]1(OC(=O)C[C@@H](O)C1)/C=C/C2=C(CC(CC2(C)C)(C)C)C3=CC=C(F)C(=C3)C
• InChI: 1S/C24H31FO3/c1-15-10-16(6-9-21(15)25)19-13-23(2,3)14-24(4,5)20(19)8-7-18-11-17(26)12-22(27)28-18/h6-10,17-18,26H,11-14H2,1-5H3/b8-7+/t17-,18-/m0/s1
• InChIKey: VDSBXXDKCUBMQC-VUOWKATKSA-N

Properties

• Density: 1.165g/cm³ (Cal.)
• Boiling point: 520.713°C at 760 mmHg (Cal.)
• Flash point: 268.718°C (Cal.)

References

• (1): H. L. Ammon, S. M. Prasad and N. Kumar. Structure of RG-12561 dichloromethane solvate and a diastereomer, Acta Cryst. (1992). C48, 669-675