1.0 2010-04-08 22:10:19 UTC 2018-05-28 23:38:42 UTC FDB012706 7-Acetoxy-6-methoxycoumarin Constituent of Sterculia urens (karaya gum). 7-Acetoxy-6-methoxycoumarin C12H10O5 234.2048 234.05282343 6-methoxy-2-oxo-2H-chromen-7-yl acetate 6-methoxy-2-oxochromen-7-yl acetate 56795-51-8 COC1=C(OC(C)=O)C=C2OC(=O)C=CC2=C1 InChI=1S/C12H10O5/c1-7(13)16-11-6-9-8(5-10(11)15-2)3-4-12(14)17-9/h3-6H,1-2H3 HYCLWDHZALFLJV-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acid esters Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone logp 1.76 ALOGPS logs -3.07 ALOGPS solubility 2.01e-01 g/l ALOGPS melting_point Mp 177° logp 1.23 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 6-methoxy-2-oxo-2H-chromen-7-yl acetate ChemAxon average_mass 234.2048 ChemAxon mono_mass 234.05282343 ChemAxon smiles COC1=C(OC(C)=O)C=C2OC(=O)C=CC2=C1 ChemAxon formula C12H10O5 ChemAxon inchi InChI=1S/C12H10O5/c1-7(13)16-11-6-9-8(5-10(11)15-2)3-4-12(14)17-9/h3-6H,1-2H3 ChemAxon inchikey HYCLWDHZALFLJV-UHFFFAOYSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 59.14 ChemAxon polarizability 22.68 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13922 Specdb::CMs 169310 Specdb::MsMs 69102 Specdb::MsMs 69103 Specdb::MsMs 69104 Specdb::MsMs 127302 Specdb::MsMs 127303 Specdb::MsMs 127304 Specdb::MsMs 2684235 Specdb::MsMs 2684236 Specdb::MsMs 2684237 Specdb::MsMs 3024114 Specdb::MsMs 3024115 Specdb::MsMs 3024116 HMDB34345 #<Reference:0x000055ce32038c38>