6-[(1E,3E)-4-(4-methoxy-2,3,6-trimethylphenyl)buta-1,3-dien-1-yl]-4-methyl-2H-pyran-2-one

• ChemBase ID: 173182
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: c1(c(cc(c(c1C)/C=C/C=C/c1oc(=O)cc(c1)C)C)OC)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)/C=C/C=C/c1cc(C)cc(=O)o1
• InChI: InChI=1S/C20H22O3/c1-13-10-17(23-20(21)11-13)8-6-7-9-18-14(2)12-19(22-5)16(4)15(18)3/h6-12H,1-5H3/b8-6+,9-7+
• InChIKey: COKYISJYWLHYQF-CDJQDVQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1E,3E)-4-(4-methoxy-2,3,6-trimethylphenyl)buta-1,3-dien-1-yl]-4-methyl-2H-pyran-2-one
• IUPAC Traditional name: 6-[(1E,3E)-4-(4-methoxy-2,3,6-trimethylphenyl)buta-1,3-dien-1-yl]-4-methylpyran-2-one
• Synonyms: 6-[4-(4-Methoxy-2,3,6-trimethylphenyl)-1,3-butadien-1-yl]-4-methyl-2H-pyran-2-one; 6-[(1E,3E)-4-(4-Methoxy-2,3,6-trimethylphenyl)-2-methyl-1,3-butadien-1-yl]-4-methyl-2H-pyran-2-one

Database IDs

• CAS Number: 1076198-46-3
• PubChem SID: 164229092
• PubChem CID: 29983168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.078846
• LogD (pH = 7.4): 5.078846
• Log P: 5.078846
• Molar Refractivity: 98.2846 cm^3
• Polarizability: 35.710293 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellowish Solid

Safety Information

• Storage Warning: At 00C.

REFERENCES

• Bestmann, H.J., et al.: Liebigs Ann. Chem., 10, 1740 (1984)