1.0 2010-04-08 22:07:38 UTC 2025-11-18 23:04:53 UTC FDB007476 Verbenalol Verbenalol belongs to iridoids and derivatives class of compounds. Those are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Verbenalol is soluble (in water) and a very weakly acidic compound (based on its pKa). Verbenalol can be found in common verbena, which makes verbenalol a potential biomarker for the consumption of this food product. C11H14O5 226.2259 226.084123558 methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-1H,4aH,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate 479-48-1 [H][C@@]12[C@@H](C)CC(=O)[C@]1([H])C(=CO[C@H]2O)C(=O)OC InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1 ICLHTGIHDLYEDX-PPZZJSARSA-N belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Iridoids and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic heteropolycyclic compounds Bicyclic monoterpenoids Enoate esters Hemiacetals Hydrocarbon derivatives Ketones Methyl esters Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Vinylogous esters Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Hemiacetal Hydrocarbon derivative Iridoid-skeleton Ketone Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Vinylogous ester logp -0.00 ALOGPS logs -0.70 ALOGPS solubility 4.50e+01 g/l ALOGPS logp 0.32 ChemAxon pka_strongest_acidic 9.27 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate ChemAxon average_mass 226.2259 ChemAxon mono_mass 226.084123558 ChemAxon smiles [H][C@@]12[C@@H](C)CC(=O)[C@]1([H])C(=CO[C@H]2O)C(=O)OC ChemAxon formula C11H14O5 ChemAxon inchi InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1 ChemAxon inchikey ICLHTGIHDLYEDX-PPZZJSARSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 54.14 ChemAxon polarizability 22.4 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 84372 Specdb::MsMs 84373 Specdb::MsMs 84374 Specdb::MsMs 146205 Specdb::MsMs 146206 Specdb::MsMs 146207 Specdb::MsMs 3604052 Specdb::MsMs 3604053 Specdb::MsMs 3604054 Specdb::MsMs 3604055 Specdb::MsMs 3604056 Specdb::MsMs 3604057 Common verbena Type 1 specific Verbena officinalis 79772