1.0 2010-04-08 22:09:59 UTC 2018-05-28 23:33:48 UTC FDB012087 Mycochromone Production by Mycosphaerella rosigena. Mycotoxin. Dimethyl (2-ethenyl-5-hydroxy-4-oxo-4H-1-benzopyran-3-yl)propanedioate, 9CI C16H14O7 318.2782 318.073952802 1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)propanedioate 1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxochromen-3-yl)propanedioate 71339-45-2 COC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C InChI=1S/C16H14O7/c1-4-9-12(13(15(19)21-2)16(20)22-3)14(18)11-8(17)6-5-7-10(11)23-9/h4-7,13,17H,1H2,2-3H3 CJFIRBOMWZKLHJ-UHFFFAOYSA-N belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Chromones Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Methyl esters Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids 1,3-dicarbonyl compound 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Dicarboxylic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Methyl ester Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Pyran Pyranone Vinylogous acid logp 1.87 ALOGPS logs -2.82 ALOGPS solubility 4.84e-01 g/l ALOGPS melting_point Mp 148-149° logp 2.14 ChemAxon pka_strongest_acidic 8.6 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac 1,3-dimethyl 2-(2-ethenyl-5-hydroxy-4-oxo-4H-chromen-3-yl)propanedioate ChemAxon average_mass 318.2782 ChemAxon mono_mass 318.073952802 ChemAxon smiles COC(=O)C(C(=O)OC)C1=C(OC2=CC=CC(O)=C2C1=O)C=C ChemAxon formula C16H14O7 ChemAxon inchi InChI=1S/C16H14O7/c1-4-9-12(13(15(19)21-2)16(20)22-3)14(18)11-8(17)6-5-7-10(11)23-9/h4-7,13,17H,1H2,2-3H3 ChemAxon inchikey CJFIRBOMWZKLHJ-UHFFFAOYSA-N ChemAxon polar_surface_area 99.13 ChemAxon refractivity 79.96 ChemAxon polarizability 30.37 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19735 Specdb::CMs 43564 Specdb::CMs 159924 Specdb::MsMs 47592 Specdb::MsMs 47593 Specdb::MsMs 47594 Specdb::MsMs 177153 Specdb::MsMs 177154 Specdb::MsMs 177155 Specdb::MsMs 2278493 Specdb::MsMs 2278494 Specdb::MsMs 2278495 Specdb::MsMs 3087736 Specdb::MsMs 3087737 Specdb::MsMs 3087738 HMDB33892 #<Reference:0x000055ce30559250>