1.0 2010-04-08 22:10:43 UTC 2018-05-29 01:05:13 UTC FDB013451 Castaneiolide Mycotoxin production by the chestnut black root pathogen Macrophoma castaneicola C22H28O8 420.4529 420.178417872 10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone 10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone 125300-50-7 CCCCCC1CC2=C(C(O)C(O)(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O InChI=1S/C22H28O8/c1-3-5-7-8-12-10-13-16(21(27)29-18(13)24)17(23)22(28,9-6-4-2)11-14-15(12)20(26)30-19(14)25/h12,17,23,28H,3-11H2,1-2H3 RKHYCZRKSYBVGA-UHFFFAOYSA-N belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Tetracarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Aliphatic heteropolycyclic compounds 1,2-diols Butenolides Carbonyl compounds Carboxylic acid anhydrides Hydrocarbon derivatives Organic oxides Oxacyclic compounds Secondary alcohols Tertiary alcohols 1,2-diol 2-furanone Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid anhydride Dihydrofuran Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Tertiary alcohol Tetracarboxylic acid or derivatives logp 2.29 ALOGPS logs -3.05 ALOGPS solubility 3.78e-01 g/l ALOGPS melting_point Mp 162-163° logp 3.67 ChemAxon pka_strongest_acidic 12.97 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.0⁴,⁸]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone ChemAxon average_mass 420.4529 ChemAxon mono_mass 420.178417872 ChemAxon smiles CCCCCC1CC2=C(C(O)C(O)(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O ChemAxon formula C22H28O8 ChemAxon inchi InChI=1S/C22H28O8/c1-3-5-7-8-12-10-13-16(21(27)29-18(13)24)17(23)22(28,9-6-4-2)11-14-15(12)20(26)30-19(14)25/h12,17,23,28H,3-11H2,1-2H3 ChemAxon inchikey RKHYCZRKSYBVGA-UHFFFAOYSA-N ChemAxon polar_surface_area 127.2 ChemAxon refractivity 105.42 ChemAxon polarizability 42.88 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25303 Specdb::CMs 44068 Specdb::CMs 133770 Specdb::CMs 141504 Specdb::MsMs 71199 Specdb::MsMs 71200 Specdb::MsMs 71201 Specdb::MsMs 129828 Specdb::MsMs 129829 Specdb::MsMs 129830 Specdb::MsMs 2439739 Specdb::MsMs 2439740 Specdb::MsMs 2439741 Specdb::MsMs 2522955 Specdb::MsMs 2522956 Specdb::MsMs 2522957 HMDB34876 #<Reference:0x000055ce3076dcd0>