(4E)-6-[6-(2H3)methoxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

• ChemBase ID: 178780
• Molecular Formular: C24H26O8S
• Molecular Mass: 474.52344
• Monoisotopic Mass: 474.13483879
• SMILES: c1(c(c(c(c2c1COC2=O)OS(=O)(=O)c1ccc(cc1)C)C/C=C(/CCC(=O)O)\C)OC)C
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)O)\C)c(OS(=O)(=O)c2ccc(cc2)C)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H26O8S/c1-14-5-9-17(10-6-14)33(28,29)32-23-18(11-7-15(2)8-12-20(25)26)22(30-4)16(3)19-13-31-24(27)21(19)23/h5-7,9-10H,8,11-13H2,1-4H3,(H,25,26)/b15-7+
• InChIKey: DSRAAEPJBXLKLI-VIZOYTHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-[6-(^2H₃)methoxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
• IUPAC Traditional name: (4E)-6-[6-(^2H₃)methoxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
• Synonyms: (4E)-6-(1,3-Dihydro-4-tosyl-6-methoxy-d3-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid; 4'-Tosyl Mycophenolic Acid-d3

Database IDs

• CAS Number: 1185242-13-0
• PubChem SID: 164234690
• PubChem CID: 45040558

CALCULATED PROPERTIES

• Acid pKa: 3.2354274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.667462
• LogD (pH = 7.4): 1.4724118
• Log P: 4.91141
• Molar Refractivity: 123.1761 cm^3
• Polarizability: 47.688057 Å^3
• Polar Surface Area: 116.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Sticky Oil