1.0 2010-04-08 22:09:22 UTC 2019-11-26 03:04:20 UTC FDB010937 4,7-Dihydroxy-2H-1-benzopyran-2-one Constituent of the seeds of Corchorus olitorius (Jew's mallow). 4,7-Dihydroxy-2H-1-benzopyran-2-one is found in tea, herbs and spices, and green vegetables. 2H-1-Benzopyran-2-one, 4, 7-dihydroxy- 2H-1-Benzopyran-2-one, 4,7-dihydroxy- 4,7-Dihydroxy-2H-chromen-2-one 4,7-Dihydroxy-coumarin 4,7-Dihydroxycoumarin Coumarin, 4,7-dihydroxy- C9H6O4 178.1415 178.02660868 4,7-dihydroxy-2H-chromen-2-one 4,7-dihydroxychromen-2-one 1983-81-9 OC1=CC2=C(C=C1)C(O)=CC(=O)O2 InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H CYSRKZFPSNZSCS-UHFFFAOYSA-N belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. 7-hydroxycoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 4-hydroxycoumarins Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4-hydroxycoumarin 7-hydroxycoumarin Aromatic heteropolycyclic compound Benzenoid Benzopyran Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Vinylogous acid logp 1.22 ALOGPS logs -1.61 ALOGPS solubility 4.36e+00 g/l ALOGPS melting_point Mp 282° logp 0.73 ChemAxon pka_strongest_acidic 6.18 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac 4,7-dihydroxy-2H-chromen-2-one ChemAxon average_mass 178.1415 ChemAxon mono_mass 178.02660868 ChemAxon smiles OC1=CC2=C(C=C1)C(O)=CC(=O)O2 ChemAxon formula C9H6O4 ChemAxon inchi InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H ChemAxon inchikey CYSRKZFPSNZSCS-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 45.42 ChemAxon polarizability 16.25 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5833 Specdb::MsIr 5834 Specdb::MsIr 5835 Specdb::CMs 23368 Specdb::CMs 43027 Specdb::CMs 155691 Specdb::NmrOneD 116918 Specdb::NmrOneD 116919 Specdb::NmrOneD 116920 Specdb::NmrOneD 116921 Specdb::NmrOneD 116922 Specdb::NmrOneD 116923 Specdb::NmrOneD 116924 Specdb::NmrOneD 116925 Specdb::NmrOneD 116926 Specdb::NmrOneD 116927 Specdb::NmrOneD 116928 Specdb::NmrOneD 116929 Specdb::NmrOneD 116930 Specdb::NmrOneD 116931 Specdb::NmrOneD 116932 Specdb::NmrOneD 116933 Specdb::NmrOneD 116934 Specdb::NmrOneD 116935 Specdb::NmrOneD 116936 Specdb::NmrOneD 116937 Specdb::MsMs 85932 Specdb::MsMs 85933 Specdb::MsMs 85934 Specdb::MsMs 148122 Specdb::MsMs 148123 Specdb::MsMs 148124 Specdb::MsMs 374639 Specdb::MsMs 451265 Specdb::MsMs 2289930 Specdb::MsMs 2289931 Specdb::MsMs 2289932 Specdb::MsMs 2648904 Specdb::MsMs 2648905 Specdb::MsMs 2648906 HMDB32951 #<Reference:0x000055ce306075f8> Black tea Type 1 Green tea Type 1 Green vegetables Unknown generic Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442