7-(hexanoyloxy)-2-[3-(hexanoyloxy)-4-methoxyphenyl]-4-oxo-4H-chromen-5-yl hexanoate

• ChemBase ID: 179124
• Molecular Formular: C34H42O9
• Molecular Mass: 594.69188
• Monoisotopic Mass: 594.28288292
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(c(c1)OC(=O)CCCCC)OC)OC(=O)CCCCC)OC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)Oc1cc(OC(=O)CCCCC)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC(=O)CCCCC)OC
• InChI: InChI=1S/C34H42O9/c1-5-8-11-14-31(36)40-24-20-29-34(30(21-24)43-33(38)16-13-10-7-3)25(35)22-27(41-29)23-17-18-26(39-4)28(19-23)42-32(37)15-12-9-6-2/h17-22H,5-16H2,1-4H3
• InChIKey: JNWHCLLLVNHFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(hexanoyloxy)-2-[3-(hexanoyloxy)-4-methoxyphenyl]-4-oxo-4H-chromen-5-yl hexanoate
• IUPAC Traditional name: 7-(hexanoyloxy)-2-[3-(hexanoyloxy)-4-methoxyphenyl]-4-oxochromen-5-yl hexanoate
• Synonyms: 3',5,7-Tri-O-hexanoyl-4'-methoxyflavone; 3',5,7-Tri-O-hexanoyldiosmetin

Database IDs

• PubChem SID: 164235034
• PubChem CID: 71752777

CALCULATED PROPERTIES

• Acid pKa: 15.057114
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.7342224
• LogD (pH = 7.4): 7.7342224
• Log P: 7.7342224
• Molar Refractivity: 162.1213 cm^3
• Polarizability: 63.188755 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Off-White Powder

DETAILS

Toronto Research Chemicals - T794510

Diosmetin (D485000) derivative.