1.0 2010-04-08 22:11:00 UTC 2019-11-26 03:09:20 UTC FDB013953 (6b,7b,13R)-6,7-Diacetoxy-8,14-labdadiene-13-ol Constituent of Vitex agnus-castus (agnus castus). (6b,7b,13R)-6,7-Diacetoxy-8,14-labdadiene-13-ol is found in herbs and spices and fruits. (6b,7b,13R)-6,7-Diacetoxy-8,14-labdadiene-13-ol C24H38O5 406.5555 406.271924326 1-(acetyloxy)-4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate 1-(acetyloxy)-4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-yl acetate 260792-29-8 CC(=O)OC1C(OC(C)=O)C(C)=C(CCC(C)(O)C=C)C2(C)CCCC(C)(C)C12 InChI=1S/C24H38O5/c1-9-23(7,27)14-11-18-15(2)19(28-16(3)25)20(29-17(4)26)21-22(5,6)12-10-13-24(18,21)8/h9,19-21,27H,1,10-14H2,2-8H3 JVKGUKYXQMTNOK-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic homopolycyclic compounds Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Diterpenoid Hydrocarbon derivative Labdane diterpenoid Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol logp 4.66 ALOGPS logs -5.42 ALOGPS solubility 1.54e-03 g/l ALOGPS logp 3.86 ChemAxon pka_strongest_acidic 18.37 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac 1-(acetyloxy)-4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate ChemAxon average_mass 406.5555 ChemAxon mono_mass 406.271924326 ChemAxon smiles CC(=O)OC1C(OC(C)=O)C(C)=C(CCC(C)(O)C=C)C2(C)CCCC(C)(C)C12 ChemAxon formula C24H38O5 ChemAxon inchi InChI=1S/C24H38O5/c1-9-23(7,27)14-11-18-15(2)19(28-16(3)25)20(29-17(4)26)21-22(5,6)12-10-13-24(18,21)8/h9,19-21,27H,1,10-14H2,2-8H3 ChemAxon inchikey JVKGUKYXQMTNOK-UHFFFAOYSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 112.99 ChemAxon polarizability 46.01 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14785 Specdb::CMs 44304 Specdb::CMs 155013 Specdb::MsMs 107835 Specdb::MsMs 107836 Specdb::MsMs 107837 Specdb::MsMs 174918 Specdb::MsMs 174919 Specdb::MsMs 174920 Specdb::MsMs 2273502 Specdb::MsMs 2273503 Specdb::MsMs 2273504 Specdb::MsMs 3069366 Specdb::MsMs 3069367 Specdb::MsMs 3069368 HMDB35288 #<Reference:0x000055ce3207c460> Fruits Unknown generic Herbs and Spices Unknown generic