1.0 2010-04-08 22:15:17 UTC 2019-11-26 03:19:32 UTC FDB020836 Valdiate Constituent of Valeriana officinalis variety sambucifolia. Valdiate is found in tea, fats and oils, and herbs and spices. Valdiate C17H26O5 310.3853 310.178023942 4-[(acetyloxy)methyl]-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate 4-[(acetyloxy)methyl]-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate 162232-32-8 CC(C)CC(=O)OC1OC=C(COC(C)=O)C2CCC(C)C12 InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3 XXZPXRQPWFAXCK-UHFFFAOYSA-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 Acetals Bicyclic monoterpenoids Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Acetal Aliphatic heteropolycyclic compound Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Hydrocarbon derivative Iridoid-skeleton Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle logp 3.08 ALOGPS logs -3.66 ALOGPS solubility 6.84e-02 g/l ALOGPS logp 2.71 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 4-[(acetyloxy)methyl]-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate ChemAxon average_mass 310.3853 ChemAxon mono_mass 310.178023942 ChemAxon smiles CC(C)CC(=O)OC1OC=C(COC(C)=O)C2CCC(C)C12 ChemAxon formula C17H26O5 ChemAxon inchi InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3 ChemAxon inchikey XXZPXRQPWFAXCK-UHFFFAOYSA-N ChemAxon polar_surface_area 61.83 ChemAxon refractivity 80.84 ChemAxon polarizability 33.42 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11221 Specdb::CMs 133783 Specdb::CMs 141517 Specdb::MsMs 290800 Specdb::MsMs 290801 Specdb::MsMs 290802 Specdb::MsMs 330544 Specdb::MsMs 330545 Specdb::MsMs 330546 Specdb::MsMs 3053057 Specdb::MsMs 3053058 Specdb::MsMs 3053059 Specdb::MsMs 3114266 Specdb::MsMs 3114267 Specdb::MsMs 3114268 HMDB40980 #<Reference:0x000055ce307b67c8> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442