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

• ChemBase ID: 165355
• Molecular Formular: C27H38O4Si2
• Molecular Mass: 482.75922
• Monoisotopic Mass: 482.23086276
• SMILES: c12c(ccc(c1)O[Si](C(C)(C)C)(C)C)c(=O)c(co2)c1ccc(cc1)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: O=c1c(coc2c1ccc(c2)O[Si](C(C)(C)C)(C)C)c1ccc(cc1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C27H38O4Si2/c1-26(2,3)32(7,8)30-20-13-11-19(12-14-20)23-18-29-24-17-21(15-16-22(24)25(23)28)31-33(9,10)27(4,5)6/h11-18H,1-10H3
• InChIKey: GZCZQFQHUYFLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(tert-butyldimethylsilyl)oxy]-3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-4H-chromen-4-one
• IUPAC Traditional name: 7-[(tert-butyldimethylsilyl)oxy]-3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}chromen-4-one
• Synonyms: 7-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-3-[4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]phenyl]-4H-1-benzopyran-4-one; Daidzein Bis-tert-butyldimethylsilyl Ether

Database IDs

• CAS Number: 944912-19-0
• PubChem SID: 162259488
• PubChem CID: 46780552

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.5248
• LogD (pH = 7.4): 7.5248
• Log P: 7.5248
• Molar Refractivity: 129.3982 cm^3
• Polarizability: 54.588932 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol