1.0 2010-04-08 22:15:01 UTC 2019-11-26 03:18:54 UTC FDB020421 Pratenol A Constituent of Trifolium pratense (red clover). Pratenol A is found in tea and herbs and spices. C14H12O5 260.2421 260.068473494 5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methyl-2,5-dihydrofuran-2-one 5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methylfuran-2-one 147838-41-3 CC1(O)OC(=O)C=C1C1=COC2=C(C1)C=CC(O)=C2 InChI=1S/C14H12O5/c1-14(17)11(6-13(16)19-14)9-4-8-2-3-10(15)5-12(8)18-7-9/h2-3,5-7,15,17H,4H2,1H3 AICICGKRUHSXCE-UHFFFAOYSA-N belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Butenolides Carbonyl compounds Enoate esters Hemiacetals Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-furanone Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydrofuran Enoate ester Hemiacetal Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 1.85 ALOGPS logs -2.77 ALOGPS solubility 4.47e-01 g/l ALOGPS melting_point Mp 240-250° dec. logp 1.56 ChemAxon pka_strongest_acidic 9.37 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 260.2421 ChemAxon mono_mass 260.068473494 ChemAxon smiles CC1(O)OC(=O)C=C1C1=COC2=C(C1)C=CC(O)=C2 ChemAxon formula C14H12O5 ChemAxon inchi InChI=1S/C14H12O5/c1-14(17)11(6-13(16)19-14)9-4-8-2-3-10(15)5-12(8)18-7-9/h2-3,5-7,15,17H,4H2,1H3 ChemAxon inchikey AICICGKRUHSXCE-UHFFFAOYSA-N ChemAxon polar_surface_area 75.99 ChemAxon refractivity 67.36 ChemAxon polarizability 25.86 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 292252 Specdb::MsMs 292253 Specdb::MsMs 292254 Specdb::MsMs 332401 Specdb::MsMs 332402 Specdb::MsMs 332403 Specdb::MsMs 2813756 Specdb::MsMs 2813757 Specdb::MsMs 2813758 Specdb::MsMs 2891670 Specdb::MsMs 2891671 Specdb::MsMs 2891672 Specdb::CMs 11920 Specdb::CMs 46871 Specdb::CMs 172414 HMDB40630 #<Reference:0x000055ce33146f48> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442