(4E)-6-{4-[(tert-butyldimethylsilyl)oxy]-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-methylhex-4-enoic acid

• ChemBase ID: 163268
• Molecular Formular: C23H34O6Si
• Molecular Mass: 434.59796
• Monoisotopic Mass: 434.21246534
• SMILES: c1(c(c(c2c(c1C)COC2=O)O[Si](C)(C)C(C)(C)C)C/C=C(/CCC(=O)O)\C)OC
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)O)\C)c(O[Si](C(C)(C)C)(C)C)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H34O6Si/c1-14(10-12-18(24)25)9-11-16-20(27-6)15(2)17-13-28-22(26)19(17)21(16)29-30(7,8)23(3,4)5/h9H,10-13H2,1-8H3,(H,24,25)/b14-9+
• InChIKey: ZMTFSZLFEGAGIR-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-{4-[(tert-butyldimethylsilyl)oxy]-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-methylhex-4-enoic acid
• IUPAC Traditional name: (4E)-6-{4-[(tert-butyldimethylsilyl)oxy]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl}-4-methylhex-4-enoic acid
• Synonyms: 6-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,3-dihydro-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid; 4'-tert-Butyldimethylsilylmycophenolic Acid

Database IDs

• CAS Number: 1076199-63-7
• PubChem SID: 162257403
• PubChem CID: 45038511

CALCULATED PROPERTIES

• Acid pKa: 3.3450596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4360752
• LogD (pH = 7.4): 1.0533817
• Log P: 4.5813
• Molar Refractivity: 115.0815 cm^3
• Polarizability: 46.139553 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Hexane
• Apperance: Off-White Wax