1.0 2010-04-08 22:04:34 UTC 2020-02-24 19:10:07 UTC FDB000444 (E,E)-Trichostachine Alkaloid from Piper nigrum (pepper). (E,E)-Trichostachine is found in herbs and spices and pepper (spice). 1-Piperoyl-(e,e)-pyrrolidine Pyrrolidine, 1-piperoyl-, (E,E)- Trichostachine C16H17NO3 271.3111 271.120843415 (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one trichostachine 25924-78-1 O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCC1 InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+ GQIJYUMTOUBHSH-IJIVKGSJSA-N belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Benzodioxoles Organic compounds Organoheterocyclic compounds Benzodioxoles Aromatic heteropolycyclic compounds Acetals Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives N-acylpyrrolidines Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Styrenes Tertiary carboxylic acid amides Acetal Aromatic heteropolycyclic compound Azacycle Benzenoid Benzodioxole Carbonyl group Carboxamide group Carboxylic acid derivative Hydrocarbon derivative N-acylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyrrolidine Styrene Tertiary carboxylic acid amide benzodioxoles logp 3.01 ALOGPS logs -2.80 ALOGPS solubility 4.35e-01 g/l ALOGPS melting_point Mp 143-145° logp 2.33 ChemAxon pka_strongest_basic 2.07 ChemAxon iupac (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one ChemAxon average_mass 271.3111 ChemAxon mono_mass 271.120843415 ChemAxon smiles O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCC1 ChemAxon formula C16H17NO3 ChemAxon inchi InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+ ChemAxon inchikey GQIJYUMTOUBHSH-IJIVKGSJSA-N ChemAxon polar_surface_area 38.77 ChemAxon refractivity 78.3 ChemAxon polarizability 29.96 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5981 Specdb::CMs 27004 Specdb::CMs 100297 Specdb::CMs 161116 Specdb::MsMs 64932 Specdb::MsMs 64933 Specdb::MsMs 64934 Specdb::MsMs 122220 Specdb::MsMs 122221 Specdb::MsMs 122222 Specdb::MsMs 374160 Specdb::MsMs 451857 Specdb::MsMs 2414935 Specdb::MsMs 2414936 Specdb::MsMs 2414937 Specdb::MsMs 2546916 Specdb::MsMs 2546917 Specdb::MsMs 2546918 HMDB29374 #<Reference:0x000056126e0d18b8> Herbs and Spices Unknown generic Pepper (Spice) Type 1 specific Piper nigrum 13216