1.0 2010-04-08 22:12:31 UTC 2018-05-29 01:27:12 UTC FDB016574 3'-N'-Acetylfusarochromanone Mycotoxin production by Fusarium equiseti 3'-N'-Acetylfusarochromanone TDP 2 C17H22N2O5 334.367 334.152871824 N-[4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]acetamide N-[4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]acetamide 120976-97-8 CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N InChI=1S/C17H22N2O5/c1-9(21)19-10(8-20)6-12(22)11-4-5-14-15(16(11)18)13(23)7-17(2,3)24-14/h4-5,10,20H,6-8,18H2,1-3H3,(H,19,21) VXRAAUKUZQYZRW-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 2,2-dimethyl-1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds Acetamides Alkyl aryl ethers Amino acids and derivatives Aryl alkyl ketones Butyrophenones Chromones Hydrocarbon derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Primary alcohols Primary amines Secondary carboxylic acid amides Vinylogous amides 2,2-dimethyl-1-benzopyran Acetamide Alcohol Alkyl aryl ether Amine Amino acid or derivatives Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Butyrophenone Carbonyl group Carboxamide group Carboxylic acid derivative Chromone Ether Hydrocarbon derivative Ketone Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Primary alcohol Primary amine Secondary carboxylic acid amide Vinylogous amide logp 0.83 ALOGPS logs -2.84 ALOGPS solubility 4.83e-01 g/l ALOGPS logp 0.54 ChemAxon pka_strongest_acidic 14.22 ChemAxon pka_strongest_basic 0.5 ChemAxon iupac N-[4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]acetamide ChemAxon average_mass 334.367 ChemAxon mono_mass 334.152871824 ChemAxon smiles CC(=O)NC(CO)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N ChemAxon formula C17H22N2O5 ChemAxon inchi InChI=1S/C17H22N2O5/c1-9(21)19-10(8-20)6-12(22)11-4-5-14-15(16(11)18)13(23)7-17(2,3)24-14/h4-5,10,20H,6-8,18H2,1-3H3,(H,19,21) ChemAxon inchikey VXRAAUKUZQYZRW-UHFFFAOYSA-N ChemAxon polar_surface_area 118.72 ChemAxon refractivity 88.69 ChemAxon polarizability 34 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12511 Specdb::CMs 45426 Specdb::CMs 151767 Specdb::MsMs 86139 Specdb::MsMs 86140 Specdb::MsMs 86141 Specdb::MsMs 148392 Specdb::MsMs 148393 Specdb::MsMs 148394 Specdb::MsMs 2697177 Specdb::MsMs 2697178 Specdb::MsMs 2697179 Specdb::MsMs 2981912 Specdb::MsMs 2981913 Specdb::MsMs 2981914 HMDB37499 #<Reference:0x000055ce328d9ec8>