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

• ChemBase ID: 174379
• Molecular Formular: C25H28O8S
• Molecular Mass: 488.55002
• Monoisotopic Mass: 488.15048886
• SMILES: c1(c(c(c(c2c1COC2=O)OS(=O)(=O)c1ccc(cc1)C)C/C=C(/CCC(=O)OC)\C)OC)C
• Canonical SMILES: COC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(cc1)C)C(=O)OC2)/C
• InChI: InChI=1S/C25H28O8S/c1-15-6-10-18(11-7-15)34(28,29)33-24-19(12-8-16(2)9-13-21(26)30-4)23(31-5)17(3)20-14-32-25(27)22(20)24/h6-8,10-11H,9,12-14H2,1-5H3/b16-8+
• InChIKey: UEHFBCOBVAUDFJ-LZYBPNLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4E)-6-{6-methoxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1,3-dihydro-2-benzofuran-5-yl}-4-methylhex-4-enoate
• IUPAC Traditional name: methyl (4E)-6-{6-methoxy-7-methyl-4-[(4-methylbenzenesulfonyl)oxy]-3-oxo-1H-2-benzofuran-5-yl}-4-methylhex-4-enoate
• Synonyms: (4E)-6-[1,3-Dihydro-6-methoxy-7-methyl-4-[[(4-methylphenyl)sulfonyl]oxy]-3-oxo-5-isobenzofuranyl]-4-methyl-4-hexenoic Acid Methyl Ester; Methyl 4'-Tosylmycophenolate

Database IDs

• CAS Number: 171808-02-9
• PubChem SID: 164230289
• PubChem CID: 10529011

CALCULATED PROPERTIES

• Acid pKa: 14.818621
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.057304
• LogD (pH = 7.4): 5.057304
• Log P: 5.057304
• Molar Refractivity: 127.9452 cm^3
• Polarizability: 49.764965 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Clear Oil