1.0 2010-04-08 22:14:20 UTC 2015-07-21 06:35:38 UTC FDB019415 Pandamarilactone 32 Food flavouring. Major alkaloid from leaves of Pandanus amaryllifolius C18H21NO3 299.3642 299.152143543 1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}-6-methylidene-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-5-one 1-{4-[(2E)-4-methyl-5-oxofuran-2-ylidene]butyl}-6-methylidene-2H,3H,4H,7H-cyclopenta[b]pyridin-5-one 152606-65-0 CC1=C\C(OC1=O)=C/CCCN1CCCC2=C1CC(=C)C2=O InChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+ SIAHQINCBBSLKV-MKMNVTDBSA-N belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Tetrahydropyridines Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Aliphatic heteropolycyclic compounds Amino acids and derivatives Azacyclic compounds Butenolides Enamines Enoate esters Enol esters Hydrocarbon derivatives Ketones Lactones Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Trialkylamines Vinylogous amides 2-furanone Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Amine Amino acid or derivatives Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydrofuran Enamine Enoate ester Enol ester Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Tertiary aliphatic amine Tertiary amine Tetrahydropyridine Vinylogous amide logp 2.80 ALOGPS logs -3.02 ALOGPS solubility 2.85e-01 g/l ALOGPS logp 2.72 ChemAxon pka_strongest_basic 7.62 ChemAxon iupac 1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}-6-methylidene-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-5-one ChemAxon average_mass 299.3642 ChemAxon mono_mass 299.152143543 ChemAxon smiles CC1=C\C(OC1=O)=C/CCCN1CCCC2=C1CC(=C)C2=O ChemAxon formula C18H21NO3 ChemAxon inchi InChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+ ChemAxon inchikey SIAHQINCBBSLKV-MKMNVTDBSA-N ChemAxon polar_surface_area 46.61 ChemAxon refractivity 89.03 ChemAxon polarizability 33.69 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25571 Specdb::CMs 173938 Specdb::MsMs 89766 Specdb::MsMs 89767 Specdb::MsMs 89768 Specdb::MsMs 152754 Specdb::MsMs 152755 Specdb::MsMs 152756 Specdb::MsMs 2674354 Specdb::MsMs 2674355 Specdb::MsMs 2674356 Specdb::MsMs 3034436 Specdb::MsMs 3034437 Specdb::MsMs 3034438 HMDB39767 #<Reference:0x000055ce30aa2b30>