1.0 2010-04-08 22:10:57 UTC 2025-11-19 00:37:57 UTC FDB013881 Theaspirone Theaspirone a is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Theaspirone a is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Theaspirone a can be found in tea, which makes theaspirone a a potential biomarker for the consumption of this food product. 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one, 9CI 6,9-Epoxy-4-megastigmen-3-one C13H20O2 208.2967 208.146329884 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one 19377-59-4 CC1CCC2(O1)C(C)=CC(=O)CC2(C)C InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 AXQMCYYCOKLZPP-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Cyclohexenones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic heteropolycyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Cyclohexenone Dialkyl ether Ether Hydrocarbon derivative Organic oxide Organoheterocyclic compound Oxacycle Tetrahydrofuran logp 2.53 ALOGPS logs -2.85 ALOGPS solubility 2.93e-01 g/l ALOGPS logp 2.63 ChemAxon pka_strongest_acidic 19.69 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one ChemAxon average_mass 208.2967 ChemAxon mono_mass 208.146329884 ChemAxon smiles CC1CCC2(O1)C(C)=CC(=O)CC2(C)C ChemAxon formula C13H20O2 ChemAxon inchi InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 ChemAxon inchikey AXQMCYYCOKLZPP-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 60.61 ChemAxon polarizability 23.65 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16241 Specdb::CMs 137890 Specdb::CMs 145624 Specdb::MsMs 73731 Specdb::MsMs 73732 Specdb::MsMs 73733 Specdb::MsMs 132960 Specdb::MsMs 132961 Specdb::MsMs 132962 Specdb::MsMs 2337115 Specdb::MsMs 2337116 Specdb::MsMs 2337117 Specdb::MsMs 2628923 Specdb::MsMs 2628924 Specdb::MsMs 2628925 HMDB0035228 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442