1.0 2010-04-08 22:11:49 UTC 2019-11-26 03:11:33 UTC FDB015386 Dihydrocumambrin A From Chrysanthemum coronarium (chop-suey greens). Dihydrocumambrin A is found in garland chrysanthemum and herbs and spices. Dihydrocumambrin A C17H24O5 308.3695 308.162373878 6-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate 6-hydroxy-3,6,9-trimethyl-2-oxo-3H,3aH,4H,5H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate 20482-39-7 CC1C2C(OC1=O)C1C(CC=C1C)C(C)(O)CC2OC(C)=O InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3 ACKIMLHJQRKFGM-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 Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Gamma butyrolactones Guaianes Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tertiary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Gamma butyrolactone Guaiane sesquiterpenoid Guaianolide-skeleton Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tertiary alcohol Tetrahydrofuran logp 1.91 ALOGPS logs -2.35 ALOGPS solubility 1.36e+00 g/l ALOGPS melting_point Mp 174° logp 0.93 ChemAxon pka_strongest_acidic 14.67 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 6-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate ChemAxon average_mass 308.3695 ChemAxon mono_mass 308.162373878 ChemAxon smiles CC1C2C(OC1=O)C1C(CC=C1C)C(C)(O)CC2OC(C)=O ChemAxon formula C17H24O5 ChemAxon inchi InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3 ChemAxon inchikey ACKIMLHJQRKFGM-UHFFFAOYSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 79.82 ChemAxon polarizability 32.75 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15917 Specdb::CMs 44891 Specdb::CMs 135677 Specdb::CMs 143411 Specdb::MsMs 76089 Specdb::MsMs 76090 Specdb::MsMs 76091 Specdb::MsMs 135837 Specdb::MsMs 135838 Specdb::MsMs 135839 Specdb::MsMs 2838411 Specdb::MsMs 2838412 Specdb::MsMs 2838413 Specdb::MsMs 2867562 Specdb::MsMs 2867563 Specdb::MsMs 2867564 HMDB36489 #<Reference:0x000055ce3175b250> Garland chrysanthemum Type 1 specific Chrysanthemum coronarium 99038 Herbs and Spices Unknown generic