1.0 2010-04-08 22:11:15 UTC 2015-07-20 23:07:41 UTC FDB014398 Pandamarilactonine B Alkaloid from Pandanus amaryllifolius. Food flavouring Pandamarilactonine B C18H23NO4 317.3795 317.162708229 (5S)-3-methyl-5-[(2R)-1-{4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}pyrrolidin-2-yl]-2,5-dihydrofuran-2-one (5S)-3-methyl-5-[(2R)-1-{4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}pyrrolidin-2-yl]-5H-furan-2-one CC1=CC(OC1=O)C1CCCN1CCC\C=C1/OC(=O)C(C)=C1 InChI=1S/C18H23NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h6,10-11,15-16H,3-5,7-9H2,1-2H3/b14-6- HSICZNIIIPFAAO-NSIKDUERSA-N belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Butenolides Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Aliphatic heteromonocyclic compounds Amino acids and derivatives Azacyclic compounds Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Enol esters Hydrocarbon derivatives Lactones N-alkylpyrrolidines Organic oxides Oxacyclic compounds Trialkylamines 2-furanone Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Amine Amino acid or derivatives Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Enol ester Hydrocarbon derivative Lactone N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Oxacycle Pyrrolidine Tertiary aliphatic amine Tertiary amine logp 2.99 ChemAxon pka_strongest_acidic 12.98 ChemAxon pka_strongest_basic 9.4 ChemAxon iupac (5S)-3-methyl-5-[(2R)-1-{4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}pyrrolidin-2-yl]-2,5-dihydrofuran-2-one ChemAxon average_mass 317.3795 ChemAxon mono_mass 317.162708229 ChemAxon smiles CC1=CC(OC1=O)C1CCCN1CCC\C=C1/OC(=O)C(C)=C1 ChemAxon formula C18H23NO4 ChemAxon inchi InChI=1S/C18H23NO4/c1-12-10-14(22-17(12)20)6-3-4-8-19-9-5-7-15(19)16-11-13(2)18(21)23-16/h6,10-11,15-16H,3-5,7-9H2,1-2H3/b14-6- ChemAxon inchikey HSICZNIIIPFAAO-NSIKDUERSA-N ChemAxon polar_surface_area 55.84 ChemAxon refractivity 89.42 ChemAxon polarizability 35.21 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon