1.0 2010-04-08 22:14:25 UTC 2019-11-26 03:17:36 UTC FDB019538 N-Acetoxymethylflindersine Alkaloid from leaves of Zanthoxylum simulans (Szechuan pepper). N-Acetoxymethylflindersine is found in herbs and spices and fruits. N-Acetoxymethylflindersine C17H17NO4 299.3212 299.115758037 {2,2-dimethyl-5-oxo-2H,5H,6H-pyrano[3,2-c]quinolin-6-yl}methyl acetate {2,2-dimethyl-5-oxopyrano[3,2-c]quinolin-6-yl}methyl acetate 149998-45-8 CC(=O)OCN1C(=O)C2=C(OC(C)(C)C=C2)C2=CC=CC=C12 InChI=1S/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3 JXPDGNCKRXEJET-UHFFFAOYSA-N belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. Pyranoquinolines Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Aromatic heteropolycyclic compounds Alkyl aryl ethers Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acid esters Heteroaromatic compounds Hydrocarbon derivatives Hydroquinolines Hydroquinolones Lactams Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyranopyridines Pyrans Pyridinones Vinylogous esters Alkyl aryl ether Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydroquinoline Dihydroquinolone Ether Heteroaromatic compound Hydrocarbon derivative Lactam Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyran Pyranopyridine Pyranoquinoline Pyridine Pyridinone Vinylogous ester logp 2.15 ALOGPS logs -3.15 ALOGPS solubility 2.13e-01 g/l ALOGPS logp 1.54 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac {2,2-dimethyl-5-oxo-2H,5H,6H-pyrano[3,2-c]quinolin-6-yl}methyl acetate ChemAxon average_mass 299.3212 ChemAxon mono_mass 299.115758037 ChemAxon smiles CC(=O)OCN1C(=O)C2=C(OC(C)(C)C=C2)C2=CC=CC=C12 ChemAxon formula C17H17NO4 ChemAxon inchi InChI=1S/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3 ChemAxon inchikey JXPDGNCKRXEJET-UHFFFAOYSA-N ChemAxon polar_surface_area 55.84 ChemAxon refractivity 82.54 ChemAxon polarizability 31.54 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17434 Specdb::CMs 131078 Specdb::CMs 138812 Specdb::MsMs 98874 Specdb::MsMs 98875 Specdb::MsMs 98876 Specdb::MsMs 163902 Specdb::MsMs 163903 Specdb::MsMs 163904 Specdb::MsMs 2395998 Specdb::MsMs 2395999 Specdb::MsMs 2396000 Specdb::MsMs 2539634 Specdb::MsMs 2539635 Specdb::MsMs 2539636 HMDB39879 #<Reference:0x000055ce320a3420> Fruits Unknown generic Herbs and Spices Unknown generic