1.0 2026-09-21 20:11:51 UTC 2026-09-21 20:11:51 UTC FDB117028 mycophenolic acid (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid C17H20O6 320.3371 320.125988372 (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid mycophenolic acid COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ HPNSFSBZBAHARI-RUDMXATFSA-N belongs to the class of organic compounds known as phthalides. Phthalides are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. Phthalides Organic compounds Organoheterocyclic compounds Isocoumarans Isobenzofuranones Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Lactones Medium-chain fatty acids Methyl-branched fatty acids Organic oxides Oxacyclic compounds Unsaturated fatty acids Vinylogous acids Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Ether Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Lactone Medium-chain fatty acid Methyl-branched fatty acid Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Phthalide Unsaturated fatty acid Vinylogous acid 2-benzofurans gamma-lactone monocarboxylic acid phenols logp 2.36 ALOGPS logs -3.96 ALOGPS solubility 3.55e-02 g/l ALOGPS logp 3.53 ChemAxon pka_strongest_acidic 3.57 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid ChemAxon average_mass 320.3371 ChemAxon mono_mass 320.125988372 ChemAxon smiles COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C ChemAxon formula C17H20O6 ChemAxon inchi InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ ChemAxon inchikey HPNSFSBZBAHARI-RUDMXATFSA-N ChemAxon polar_surface_area 93.06 ChemAxon refractivity 85.23 ChemAxon polarizability 32.95 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11673 Specdb::CMs 40583 Specdb::CMs 150993 Specdb::MsMs 72852 Specdb::MsMs 72853 Specdb::MsMs 72854 Specdb::MsMs 131868 Specdb::MsMs 131869 Specdb::MsMs 131870 Specdb::MsMs 374170 Specdb::MsMs 374171 Specdb::MsMs 374172 Specdb::MsMs 374327 Specdb::MsMs 374615 Specdb::MsMs 436075 Specdb::MsMs 436076 Specdb::MsMs 436077 Specdb::MsMs 436078 Specdb::MsMs 436079 Specdb::MsMs 436080 Specdb::MsMs 436081 Specdb::MsMs 436082 Specdb::MsMs 436083 Specdb::MsMs 436084 Specdb::MsMs 436085 Specdb::MsMs 436086 Specdb::MsMs 436087 Specdb::MsMs 436088