1.0 2010-04-08 22:15:33 UTC 2019-11-26 03:20:04 UTC FDB021226 Italipyrone Constituent of Helichrysum italicum (curry plant). Italipyrone is found in tea and herbs and spices. C22H24O7 400.4218 400.152203122 3-{[5-acetyl-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]methyl}-6-ethyl-2-hydroxy-5-methyl-4H-pyran-4-one 3-{[5-acetyl-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]methyl}-6-ethyl-2-hydroxy-5-methylpyran-4-one 75680-21-6 CCC1=C(C)C(=O)C(CC2=C3OC(CC3=C(O)C(C(C)=O)=C2O)C(C)=C)=C(O)O1 InChI=1S/C22H24O7/c1-6-15-10(4)18(24)14(22(27)29-15)7-12-19(25)17(11(5)23)20(26)13-8-16(9(2)3)28-21(12)13/h16,25-27H,2,6-8H2,1,3-5H3 KSYXICOARFSMFI-UHFFFAOYSA-N belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. Acetophenones Organic compounds Benzenoids Benzene and substituted derivatives Acetophenones Aromatic heteropolycyclic compounds Alkyl aryl ethers Aryl alkyl ketones Coumarans Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids Acetophenone Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Coumaran Cyclic ketone Ether Heteroaromatic compound Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Vinylogous acid logp 2.68 ALOGPS logs -3.81 ALOGPS solubility 6.19e-02 g/l ALOGPS melting_point Mp 165° logp 4.99 ChemAxon pka_strongest_acidic 7.92 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[5-acetyl-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]methyl}-6-ethyl-2-hydroxy-5-methyl-4H-pyran-4-one ChemAxon average_mass 400.4218 ChemAxon mono_mass 400.152203122 ChemAxon smiles CCC1=C(C)C(=O)C(CC2=C3OC(CC3=C(O)C(C(C)=O)=C2O)C(C)=C)=C(O)O1 ChemAxon formula C22H24O7 ChemAxon inchi InChI=1S/C22H24O7/c1-6-15-10(4)18(24)14(22(27)29-15)7-12-19(25)17(11(5)23)20(26)13-8-16(9(2)3)28-21(12)13/h16,25-27H,2,6-8H2,1,3-5H3 ChemAxon inchikey KSYXICOARFSMFI-UHFFFAOYSA-N ChemAxon polar_surface_area 113.29 ChemAxon refractivity 118.22 ChemAxon polarizability 41.73 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11507 Specdb::MsMs 11508 Specdb::MsMs 11509 Specdb::MsMs 18179 Specdb::MsMs 18180 Specdb::MsMs 18181 Specdb::MsMs 2838459 Specdb::MsMs 2838460 Specdb::MsMs 2838461 Specdb::MsMs 2867886 Specdb::MsMs 2867887 Specdb::MsMs 2867888 Specdb::CMs 23879 Specdb::CMs 47246 Specdb::CMs 169251 HMDB41307 #<Reference:0x000055ce325db168> 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