1.0 2010-04-08 22:15:23 UTC 2019-11-26 03:19:43 UTC FDB020980 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) Constituent of the shoots of Silene vulgaris (bladder campion). 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) is found in green vegetables. 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucopyranoside) 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) C21H22O9 418.394 418.126382302 {3,4,5-trihydroxy-6-[(3-methyl-4-oxo-4H-pyran-2-yl)oxy]oxan-2-yl}methyl (2E)-3-phenylprop-2-enoate {3,4,5-trihydroxy-6-[(3-methyl-4-oxopyran-2-yl)oxy]oxan-2-yl}methyl (2E)-3-phenylprop-2-enoate 84888-58-4 CC1=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2O)OC=CC1=O InChI=1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/b8-7+ JRUMXTPQUYPUHC-BQYQJAHWSA-N belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Cinnamic acid esters Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Aromatic heteromonocyclic compounds Acetals Cyclic ketones Enoate esters Fatty acid esters Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous esters Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cyclic ketone Enoate ester Fatty acid ester Fatty acyl Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Pyranone Secondary alcohol Styrene Vinylogous ester logp 0.89 ALOGPS logs -2.75 ALOGPS solubility 7.50e-01 g/l ALOGPS melting_point Mp 163-163.7° logp 1.86 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac {3,4,5-trihydroxy-6-[(3-methyl-4-oxo-4H-pyran-2-yl)oxy]oxan-2-yl}methyl (2E)-3-phenylprop-2-enoate ChemAxon average_mass 418.394 ChemAxon mono_mass 418.126382302 ChemAxon smiles CC1=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2O)OC=CC1=O ChemAxon formula C21H22O9 ChemAxon inchi InChI=1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/b8-7+ ChemAxon inchikey JRUMXTPQUYPUHC-BQYQJAHWSA-N ChemAxon polar_surface_area 131.75 ChemAxon refractivity 113.55 ChemAxon polarizability 41.34 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12896 Specdb::CMs 47116 Specdb::CMs 136628 Specdb::CMs 144362 Specdb::MsMs 294322 Specdb::MsMs 294323 Specdb::MsMs 294324 Specdb::MsMs 335002 Specdb::MsMs 335003 Specdb::MsMs 335004 Specdb::MsMs 2462284 Specdb::MsMs 2462285 Specdb::MsMs 2462286 Specdb::MsMs 2500142 Specdb::MsMs 2500143 Specdb::MsMs 2500144 HMDB41098 #<Reference:0x000055ce302757a0> Green vegetables Unknown generic