1.0 2010-04-08 22:14:48 UTC 2025-11-19 02:28:07 UTC FDB020101 Epi-diplosporin Metabolite of Diplodia macrospora isolated from infected maize epi-Diplosporin C12H16O4 224.253 224.104859 6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydro-4H-chromen-4-one 6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one 69199-05-9 CCC1CCC2=C(C1O)C(=O)C(CO)=CO2 InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3 BFQQKLXDPGTJKC-UHFFFAOYSA-N belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Pyranones and derivatives Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Aromatic heteropolycyclic compounds Aromatic alcohols Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Primary alcohols Secondary alcohols Alcohol Aromatic alcohol Aromatic heteropolycyclic compound Heteroaromatic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Primary alcohol Pyranone Secondary alcohol logp 0.28 ALOGPS logs -1.78 ALOGPS solubility 3.74e+00 g/l ALOGPS logp 0.39 ChemAxon pka_strongest_acidic 13.98 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydro-4H-chromen-4-one ChemAxon average_mass 224.253 ChemAxon mono_mass 224.104859 ChemAxon smiles CCC1CCC2=C(C1O)C(=O)C(CO)=CO2 ChemAxon formula C12H16O4 ChemAxon inchi InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3 ChemAxon inchikey BFQQKLXDPGTJKC-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 60.15 ChemAxon polarizability 23.73 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23735 Specdb::CMs 42081 Specdb::CMs 166948 Specdb::MsMs 8735 Specdb::MsMs 8736 Specdb::MsMs 8737 Specdb::MsMs 15407 Specdb::MsMs 15408 Specdb::MsMs 15409 Specdb::MsMs 2297749 Specdb::MsMs 2297750 Specdb::MsMs 2297751 Specdb::MsMs 2638345 Specdb::MsMs 2638346 Specdb::MsMs 2638347 Specdb::NmrOneD 110578 Specdb::NmrOneD 110579 Specdb::NmrOneD 110580 Specdb::NmrOneD 110581 Specdb::NmrOneD 110582 Specdb::NmrOneD 110583 Specdb::NmrOneD 110584 Specdb::NmrOneD 110585 Specdb::NmrOneD 110586 Specdb::NmrOneD 110587 Specdb::NmrOneD 110588 Specdb::NmrOneD 110589 Specdb::NmrOneD 110590 Specdb::NmrOneD 110591 Specdb::NmrOneD 110592 Specdb::NmrOneD 110593 Specdb::NmrOneD 110594 Specdb::NmrOneD 110595 Specdb::NmrOneD 110596 Specdb::NmrOneD 110597 HMDB30680 #<Reference:0x000055ce322610f0>