1.0 2010-04-08 22:05:00 UTC 2025-11-18 22:31:49 UTC FDB001520 (+)-Rotundifolone (+)-rotundifolone, also known as lippione, is a member of the class of 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 (+)-rotundifolone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-rotundifolone can be found in spearmint, which makes (+)-rotundifolone a potential biomarker for the consumption of this food product. C10H14O2 166.217 166.099379692 (1S,6S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one rotundifolone 3564-96-3 CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1 AKASWINDKIEEBO-ZJUUUORDSA-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 Dialkyl ethers Epoxides Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Aliphatic heteropolycyclic compound Carbonyl group Dialkyl ether Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxepane Oxirane Cyclic monoterpenes oxacycle logp 1.61 ALOGPS logs -1.27 ALOGPS solubility 8.95e+00 g/l ALOGPS logp 2.07 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (1S,6S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one ChemAxon average_mass 166.217 ChemAxon mono_mass 166.099379692 ChemAxon smiles CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O ChemAxon formula C10H14O2 ChemAxon inchi InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1 ChemAxon inchikey AKASWINDKIEEBO-ZJUUUORDSA-N ChemAxon polar_surface_area 29.6 ChemAxon refractivity 46.56 ChemAxon polarizability 18.34 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 55767 Specdb::MsMs 55768 Specdb::MsMs 55769 Specdb::MsMs 110994 Specdb::MsMs 110995 Specdb::MsMs 110996 Specdb::MsMs 3597649 Specdb::MsMs 3597650 Specdb::MsMs 3597651 Specdb::MsMs 3597652 Specdb::MsMs 3597653 Specdb::MsMs 3597654 Spearmint Type 1 specific Mentha spicata 29719