1.0 2010-04-08 22:15:20 UTC 2019-11-26 03:19:37 UTC FDB020909 8-Deoxy-11-hydroxy-13-chlorogrosheimin Constituent of Cynara scolymus (artichoke). 8-Deoxy-11-hydroxy-13-chlorogrosheimin is found in green vegetables. 8-Deoxy-11-hydroxy-13-chlorogrosheimin C15H19ClO4 298.762 298.097186803 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-octahydroazuleno[4,5-b]furan-2,8-dione 83551-02-4 CC1C2C(CC1=O)C(=C)CCC1C2OC(=O)C1(O)CCl InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3 RXUIKPFKVDKIDO-UHFFFAOYSA-N belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Guaianolides and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Alkyl chlorides Carboxylic acid esters Chlorohydrins Cyclic ketones Gamma butyrolactones Guaianes Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organochlorides Oxacyclic compounds Tertiary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alkyl chloride Alkyl halide Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chlorohydrin Cyclic ketone Gamma butyrolactone Guaiane sesquiterpenoid Guaianolide-skeleton Halohydrin Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tertiary alcohol Tetrahydrofuran logp 0.92 ALOGPS logs -2.38 ALOGPS solubility 1.24e+00 g/l ALOGPS melting_point Mp 228-230° logp 1.73 ChemAxon pka_strongest_acidic 11.39 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione ChemAxon average_mass 298.762 ChemAxon mono_mass 298.097186803 ChemAxon smiles CC1C2C(CC1=O)C(=C)CCC1C2OC(=O)C1(O)CCl ChemAxon formula C15H19ClO4 ChemAxon inchi InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3 ChemAxon inchikey RXUIKPFKVDKIDO-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 73.18 ChemAxon polarizability 29.51 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25142 Specdb::CMs 47078 Specdb::CMs 153245 Specdb::MsMs 321739 Specdb::MsMs 321740 Specdb::MsMs 321741 Specdb::MsMs 369439 Specdb::MsMs 369440 Specdb::MsMs 369441 Specdb::MsMs 2302437 Specdb::MsMs 2302438 Specdb::MsMs 2302439 Specdb::MsMs 3066281 Specdb::MsMs 3066282 Specdb::MsMs 3066283 HMDB41037 #<Reference:0x000055ce31ff5bb8> Green vegetables Unknown generic