1.0 2010-04-08 22:11:51 UTC 2025-11-19 00:55:17 UTC FDB015453 3-Ketoapotrichothecene Mycotoxin from Fusarium sambucinum 3-Ketoapotrichothecene C15H22O3 250.3334 250.15689457 6-(hydroxymethyl)-1,2,10-trimethyl-7-oxatricyclo[6.4.0.0²,⁶]dodec-9-en-4-one 6-(hydroxymethyl)-1,2,10-trimethyl-7-oxatricyclo[6.4.0.0²,⁶]dodec-9-en-4-one CC1=CC2OC3(CO)CC(=O)CC3(C)C2(C)CC1 InChI=1S/C15H22O3/c1-10-4-5-13(2)12(6-10)18-15(9-16)8-11(17)7-14(13,15)3/h6,12,16H,4-5,7-9H2,1-3H3 JJBMWLFFOIHRLZ-UHFFFAOYSA-N belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Tetrahydrofurans Organic compounds Organoheterocyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compounds Cyclic ketones Dialkyl ethers Hydrocarbon derivatives Organic oxides Oxacyclic compounds Primary alcohols Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic ketone Dialkyl ether Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Primary alcohol Tetrahydrofuran logp 1.35 ALOGPS logs -2.59 ALOGPS solubility 6.39e-01 g/l ALOGPS logp 1.66 ChemAxon pka_strongest_acidic 14.32 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 6-(hydroxymethyl)-1,2,10-trimethyl-7-oxatricyclo[6.4.0.0²,⁶]dodec-9-en-4-one ChemAxon average_mass 250.3334 ChemAxon mono_mass 250.15689457 ChemAxon smiles CC1=CC2OC3(CO)CC(=O)CC3(C)C2(C)CC1 ChemAxon formula C15H22O3 ChemAxon inchi InChI=1S/C15H22O3/c1-10-4-5-13(2)12(6-10)18-15(9-16)8-11(17)7-14(13,15)3/h6,12,16H,4-5,7-9H2,1-3H3 ChemAxon inchikey JJBMWLFFOIHRLZ-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 69.09 ChemAxon polarizability 27.39 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18841 Specdb::CMs 44899 Specdb::CMs 151633 Specdb::MsMs 75144 Specdb::MsMs 75145 Specdb::MsMs 75146 Specdb::MsMs 134724 Specdb::MsMs 134725 Specdb::MsMs 134726 Specdb::MsMs 2681559 Specdb::MsMs 2681560 Specdb::MsMs 2681561 Specdb::MsMs 3026655 Specdb::MsMs 3026656 Specdb::MsMs 3026657 HMDB36550 #<Reference:0x000055ce30a2d920>