3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 163310
• Molecular Formular: C21H24O5Si
• Molecular Mass: 384.49776
• Monoisotopic Mass: 384.1393004
• SMILES: c1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O[Si](C(C)(C)C)(C)C)O
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C21H24O5Si/c1-21(2,3)27(4,5)26-15-8-6-13(7-9-15)16-12-25-18-11-14(22)10-17(23)19(18)20(16)24/h6-12,22-23H,1-5H3
• InChIKey: JZWULIBHDSWRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-5,7-dihydroxychromen-4-one
• Synonyms: 3-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one; 4'-O-tert-Butyldimethylsilyl Genistein

Database IDs

• CAS Number: 470666-97-8
• PubChem SID: 162257445
• PubChem CID: 11406489

CALCULATED PROPERTIES

• Acid pKa: 6.6083922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.6401997
• LogD (pH = 7.4): 4.818204
• Log P: 5.6727
• Molar Refractivity: 101.531 cm^3
• Polarizability: 41.141685 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Pale-Yellow Solid

DETAILS

Toronto Research Chemicals - B691095

Protected Genistein.