3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-5-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 173415
• Molecular Formular: C26H30O9
• Molecular Mass: 486.511
• Monoisotopic Mass: 486.18898254
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OCOC)c1ccc(cc1)OCOC)OCC=C(C)C)OCOC
• Canonical SMILES: COCOc1c(oc2c(c1=O)c(OCC=C(C)C)cc(c2)OCOC)c1ccc(cc1)OCOC
• InChI: InChI=1S/C26H30O9/c1-17(2)10-11-31-21-12-20(33-15-29-4)13-22-23(21)24(27)26(34-16-30-5)25(35-22)18-6-8-19(9-7-18)32-14-28-3/h6-10,12-13H,11,14-16H2,1-5H3
• InChIKey: RJPUHWKGCVBQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-5-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: 3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-5-[(3-methylbut-2-en-1-yl)oxy]chromen-4-one
• Synonyms: 3,7-Bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-5-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one; 5-O-(3-Methyl-2-butenyl) Kaempferol Tri-O-methoxymethyl Ether

Database IDs

• CAS Number: 143724-70-3
• PubChem SID: 164229325
• PubChem CID: 11306297

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.9109967
• LogD (pH = 7.4): 3.9109967
• Log P: 3.9109967
• Molar Refractivity: 129.7566 cm^3
• Polarizability: 50.12061 Å^3
• Polar Surface Area: 90.91 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - M294380

Intermediate in the preparation of Icaritin metabolites.

REFERENCES

• Daskiewicz, J., et al.: J. Med. Chem., 48, 2790 (2005)