1.0 2010-04-08 22:13:23 UTC 2019-11-26 03:15:25 UTC FDB017914 5,9:6,9-Diepoxy-4-megastigmene Constituent of quince fruit (Cydonia oblonga) brandy. 5,9:6,9-Diepoxy-4-megastigmene is found in alcoholic beverages. 2,2,9-Trimethyl-8,12-dioxatricyclo[7.2.1.01,6]dodec-5-ene C13H20O2 208.2967 208.146329884 2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.0¹,⁶]dodec-5-ene 2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.0¹,⁶]dodec-5-ene 133661-30-0 CC12CCC3(O1)C(CO2)=CCCC3(C)C InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3 AKKNWGRLXKHQDH-UHFFFAOYSA-N belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Oxepanes Organic compounds Organoheterocyclic compounds Oxepanes Aliphatic heteropolycyclic compounds 1,3-dioxanes Hydrocarbon derivatives Ketals Oxacyclic compounds Tetrahydrofurans Acetal Aliphatic heteropolycyclic compound Hydrocarbon derivative Ketal Meta-dioxane Organic oxygen compound Organooxygen compound Oxacycle Oxepane Tetrahydrofuran logp 3.36 ALOGPS logs -2.69 ALOGPS solubility 4.25e-01 g/l ALOGPS logp 2.57 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.0¹,⁶]dodec-5-ene ChemAxon average_mass 208.2967 ChemAxon mono_mass 208.146329884 ChemAxon smiles CC12CCC3(O1)C(CO2)=CCCC3(C)C ChemAxon formula C13H20O2 ChemAxon inchi InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3 ChemAxon inchikey AKKNWGRLXKHQDH-UHFFFAOYSA-N ChemAxon polar_surface_area 18.46 ChemAxon refractivity 60 ChemAxon polarizability 23.7 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23378 Specdb::CMs 133393 Specdb::CMs 141127 Specdb::MsIr 7965 Specdb::MsIr 7966 Specdb::MsMs 80595 Specdb::MsMs 80596 Specdb::MsMs 80597 Specdb::MsMs 141507 Specdb::MsMs 141508 Specdb::MsMs 141509 Specdb::MsMs 2659492 Specdb::MsMs 2659493 Specdb::MsMs 2659494 Specdb::MsMs 3019224 Specdb::MsMs 3019225 Specdb::MsMs 3019226 HMDB38529 #<Reference:0x000055ce2edf2170> Alcoholic beverages Unknown generic