4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl hexanoate

• ChemBase ID: 169959
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(ccc2c(c1)occ(c2=O)c1ccc(cc1)OC(=O)CCCCC)O
• Canonical SMILES: CCCCCC(=O)Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C21H20O5/c1-2-3-4-5-20(23)26-16-9-6-14(7-10-16)18-13-25-19-12-15(22)8-11-17(19)21(18)24/h6-13,22H,2-5H2,1H3
• InChIKey: QHOPMOMDTCSQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenyl hexanoate
• IUPAC Traditional name: 4-(7-hydroxy-4-oxochromen-3-yl)phenyl hexanoate
• Synonyms: Hexanoic Acid 4-(7-Hydroxy-4-oxo-4H-1-benzopyran-3-yl)phenyl Ester; 4'-O-Hexanoyldaidzein

Database IDs

• CAS Number: 602329-51-1
• PubChem SID: 162264091
• PubChem CID: 10861111

CALCULATED PROPERTIES

• Acid pKa: 6.4782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.632403
• LogD (pH = 7.4): 3.7290988
• Log P: 4.6755056
• Molar Refractivity: 97.2834 cm^3
• Polarizability: 37.664757 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO
• Apperance: White Solid
• Melting Point: 154-157°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H294450

An intermediate for the synthesis of Daidzein 7-O-Glucuronides.

REFERENCES

• Al-Maharik, N., et al.: Tetrahedron Lett., 47, 8703 (2006).