1.0 2010-04-08 22:14:49 UTC 2019-11-26 03:18:31 UTC FDB020139 (S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid Constituent of Rheum species (rhubarb). (S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid is found in green vegetables. C12H12O5 236.2207 236.068473494 2-(7-hydroxy-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl)acetic acid (7-hydroxy-2-methyl-4-oxo-2,3-dihydro-1-benzopyran-5-yl)acetic acid 94356-37-3 CC1CC(=O)C2=C(O1)C=C(O)C=C2CC(O)=O InChI=1S/C12H12O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h3,5-6,13H,2,4H2,1H3,(H,15,16) MONKQYHCNQSQHL-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-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aryl alkyl ketones Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Ether Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 1.50 ALOGPS logs -2.12 ALOGPS solubility 1.77e+00 g/l ALOGPS melting_point Mp 205-207° logp 1.06 ChemAxon pka_strongest_acidic 3.48 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 2-(7-hydroxy-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl)acetic acid ChemAxon average_mass 236.2207 ChemAxon mono_mass 236.068473494 ChemAxon smiles CC1CC(=O)C2=C(O1)C=C(O)C=C2CC(O)=O ChemAxon formula C12H12O5 ChemAxon inchi InChI=1S/C12H12O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h3,5-6,13H,2,4H2,1H3,(H,15,16) ChemAxon inchikey MONKQYHCNQSQHL-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 58.77 ChemAxon polarizability 22.98 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14422 Specdb::CMs 46765 Specdb::CMs 161607 Specdb::MsMs 9902 Specdb::MsMs 9903 Specdb::MsMs 9904 Specdb::MsMs 16574 Specdb::MsMs 16575 Specdb::MsMs 16576 Specdb::MsMs 2403062 Specdb::MsMs 2403063 Specdb::MsMs 2403064 Specdb::MsMs 2535215 Specdb::MsMs 2535216 Specdb::MsMs 2535217 HMDB40407 #<Reference:0x000055ce305f6af0> Green vegetables Unknown generic