5-hydroxy-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-4H-chromen-4-one

• ChemBase ID: 172035
• Molecular Formular: C21H22O9
• Molecular Mass: 418.39398
• Monoisotopic Mass: 418.12638228
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OCOC)c1ccc(cc1)OCOC)O)OCOC
• Canonical SMILES: COCOc1ccc(cc1)c1oc2cc(OCOC)cc(c2c(=O)c1OCOC)O
• InChI: InChI=1S/C21H22O9/c1-24-10-27-14-6-4-13(5-7-14)20-21(29-12-26-3)19(23)18-16(22)8-15(28-11-25-2)9-17(18)30-20/h4-9,22H,10-12H2,1-3H3
• InChIKey: WBJTZHMJMFNAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one
• Synonyms: 5-Hydroxy-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-4H-1-benzopyran-4-one; Kaempferol Tri-O-methoxymethyl Ether

Database IDs

• CAS Number: 143724-66-7
• PubChem SID: 164227945
• PubChem CID: 11384551

CALCULATED PROPERTIES

• Acid pKa: 8.307446
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 3.0531862
• LogD (pH = 7.4): 3.0036368
• Log P: 3.0538566
• Molar Refractivity: 106.1561 cm^3
• Polarizability: 41.140583 Å^3
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - K100030

Protected Kaempferol.

REFERENCES

• Sakagami, H., et al.: Anti. Res., 20, 271 (2000)
• Daskiewicz, J., et al.: J. Med. Chem., 48, 2790 (2000)