1.0 2010-04-08 22:12:14 UTC 2018-05-29 01:24:38 UTC FDB016091 8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid Constituent of Crocus sativus (saffron) 8-Hydroxy-3-methoxy-1-methylanthraquinone-2-carboxylic acid C17H12O6 312.2736 312.063388116 8-hydroxy-3-methoxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid 8-hydroxy-3-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid 176327-86-9 COC1=C(C(O)=O)C(C)=C2C(=O)C3=C(C=CC=C3O)C(=O)C2=C1 InChI=1S/C17H12O6/c1-7-12-9(6-11(23-2)13(7)17(21)22)15(19)8-4-3-5-10(18)14(8)16(12)20/h3-6,18H,1-2H3,(H,21,22) QYKOMVRHNZHDBN-UHFFFAOYSA-N belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Anthracenecarboxylic acids Organic compounds Benzenoids Anthracenes Anthracenecarboxylic acids and derivatives Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Anthraquinones Aryl ketones Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Naphthalenecarboxylic acids O-methoxybenzoic acids and derivatives Organic oxides Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-naphthalenecarboxylic acid 2-naphthalenecarboxylic acid or derivatives 9,10-anthraquinone Alkyl aryl ether Anisole Anthracene carboxylic acid Anthraquinone Aromatic homopolycyclic compound Aryl ketone Carboxylic acid Carboxylic acid derivative Ether Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives O-methoxybenzoic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Vinylogous acid logp 2.08 ALOGPS logs -3.71 ALOGPS solubility 6.09e-02 g/l ALOGPS logp 3.28 ChemAxon pka_strongest_acidic 3.16 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 8-hydroxy-3-methoxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid ChemAxon average_mass 312.2736 ChemAxon mono_mass 312.063388116 ChemAxon smiles COC1=C(C(O)=O)C(C)=C2C(=O)C3=C(C=CC=C3O)C(=O)C2=C1 ChemAxon formula C17H12O6 ChemAxon inchi InChI=1S/C17H12O6/c1-7-12-9(6-11(23-2)13(7)17(21)22)15(19)8-4-3-5-10(18)14(8)16(12)20/h3-6,18H,1-2H3,(H,21,22) ChemAxon inchikey QYKOMVRHNZHDBN-UHFFFAOYSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 81.89 ChemAxon polarizability 30.63 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18561 Specdb::CMs 45235 Specdb::CMs 133228 Specdb::CMs 140962 Specdb::MsMs 97344 Specdb::MsMs 97345 Specdb::MsMs 97346 Specdb::MsMs 162039 Specdb::MsMs 162040 Specdb::MsMs 162041 Specdb::MsMs 2466446 Specdb::MsMs 2466447 Specdb::MsMs 2466448 Specdb::MsMs 2496119 Specdb::MsMs 2496120 Specdb::MsMs 2496121 HMDB37101 #<Reference:0x000055ce334d4c28>