1.0 2010-04-08 22:13:46 UTC 2019-11-26 03:16:16 UTC FDB018521 Naphthoherniarin Constituent of Ruta graveolens (rue). Naphthoherniarin is found in herbs and spices. 2-Methoxy-8-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-6-methyl-1,4-naphthalenedione, 9CI C22H16O6 376.3588 376.094688244 2-methoxy-8-(7-methoxy-2-oxo-2H-chromen-6-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione 2-methoxy-8-(7-methoxy-2-oxochromen-6-yl)-6-methylnaphthalene-1,4-dione 114032-22-3 COC1=CC(=O)C2=CC(C)=CC(C3=C(OC)C=C4OC(=O)C=CC4=C3)=C2C1=O InChI=1S/C22H16O6/c1-11-6-14(21-15(7-11)16(23)9-19(27-3)22(21)25)13-8-12-4-5-20(24)28-17(12)10-18(13)26-2/h4-10H,1-3H3 MSDIEAZOLJWCBV-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Naphthoquinones Organic compounds Benzenoids Naphthalenes Naphthoquinones Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Anisoles Aryl ketones Coumarins and derivatives Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Quinones Vinylogous esters 1-benzopyran Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl ketone Benzopyran Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Naphthoquinone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Quinone Vinylogous ester logp 3.10 ALOGPS logs -5.24 ALOGPS solubility 2.16e-03 g/l ALOGPS melting_point Mp 285° (278-283°) logp 2.9 ChemAxon pka_strongest_acidic 12.12 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 2-methoxy-8-(7-methoxy-2-oxo-2H-chromen-6-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione ChemAxon average_mass 376.3588 ChemAxon mono_mass 376.094688244 ChemAxon smiles COC1=CC(=O)C2=CC(C)=CC(C3=C(OC)C=C4OC(=O)C=CC4=C3)=C2C1=O ChemAxon formula C22H16O6 ChemAxon inchi InChI=1S/C22H16O6/c1-11-6-14(21-15(7-11)16(23)9-19(27-3)22(21)25)13-8-12-4-5-20(24)28-17(12)10-18(13)26-2/h4-10H,1-3H3 ChemAxon inchikey MSDIEAZOLJWCBV-UHFFFAOYSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 105.03 ChemAxon polarizability 38.26 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12024 Specdb::CMs 159963 Specdb::MsMs 45480 Specdb::MsMs 45481 Specdb::MsMs 45482 Specdb::MsMs 136860 Specdb::MsMs 136861 Specdb::MsMs 136862 Specdb::MsMs 2427793 Specdb::MsMs 2427794 Specdb::MsMs 2427795 Specdb::MsMs 2511298 Specdb::MsMs 2511299 Specdb::MsMs 2511300 HMDB39025 #<Reference:0x000055ce31f0cf08> Herbs and Spices Unknown generic