1.0 2010-04-08 22:15:04 UTC 2019-11-26 03:19:01 UTC FDB020494 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) Production by a Phoma species on leaves and stalks of rhubarb. 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) is found in green vegetables. 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-O-(2-hydroxy-6-methylbenzoate) C15H16O7 308.2833 308.089602866 5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate 5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate 146475-71-0 CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C1 InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3 ZJIDZZXKQOJXMR-UHFFFAOYSA-N belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. o-Hydroxybenzoic acid esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzoyl derivatives Carboxylic acid esters Cyclitols and derivatives Cyclohexenones Hydrocarbon derivatives Meta cresols Monocarboxylic acids and derivatives Organic oxides Primary alcohols Salicylic acid and derivatives Secondary alcohols Toluenes Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Cyclitol or derivatives Cyclohexenone Hydrocarbon derivative Ketone M-cresol Monocarboxylic acid or derivatives O-hydroxybenzoic acid ester Organic oxide Organic oxygen compound Organooxygen compound Phenol Primary alcohol Salicylic acid or derivatives Secondary alcohol Toluene Vinylogous acid logp 0.38 ALOGPS logs -1.78 ALOGPS solubility 5.06e+00 g/l ALOGPS logp 1.09 ChemAxon pka_strongest_acidic 9.76 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate ChemAxon average_mass 308.2833 ChemAxon mono_mass 308.089602866 ChemAxon smiles CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C1 ChemAxon formula C15H16O7 ChemAxon inchi InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3 ChemAxon inchikey ZJIDZZXKQOJXMR-UHFFFAOYSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 76.38 ChemAxon polarizability 30 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18414 Specdb::CMs 46908 Specdb::CMs 154514 Specdb::MsMs 306817 Specdb::MsMs 306818 Specdb::MsMs 306819 Specdb::MsMs 350587 Specdb::MsMs 350588 Specdb::MsMs 350589 Specdb::MsMs 2688083 Specdb::MsMs 2688084 Specdb::MsMs 2688085 Specdb::MsMs 2994344 Specdb::MsMs 2994345 Specdb::MsMs 2994346 Specdb::NmrOneD 42862 Specdb::NmrOneD 42863 Specdb::NmrOneD 42864 Specdb::NmrOneD 42865 Specdb::NmrOneD 42866 Specdb::NmrOneD 42867 Specdb::NmrOneD 42868 Specdb::NmrOneD 42869 Specdb::NmrOneD 42870 Specdb::NmrOneD 42871 Specdb::NmrOneD 42872 Specdb::NmrOneD 42873 Specdb::NmrOneD 42874 Specdb::NmrOneD 42875 Specdb::NmrOneD 42876 Specdb::NmrOneD 42877 Specdb::NmrOneD 42878 Specdb::NmrOneD 42879 Specdb::NmrOneD 42880 Specdb::NmrOneD 42881 HMDB40692 #<Reference:0x000055ce3301a228> Green vegetables Unknown generic