1.0 2010-04-08 22:12:02 UTC 2018-05-29 01:21:33 UTC FDB015749 6-O-Acetylaustroinulin Isolated from Stevia rebaudiana (stevia) 6a-Acetoxy-12,14-labdadiene-7b,8b-diol Austroinulin 6-O-acetate C22H36O4 364.5188 364.26135964 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl acetate 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalen-1-yl acetate 75207-46-4 CC(=O)OC1C(O)C(C)(O)C(C\C=C(\C)C=C)C2(C)CCCC(C)(C)C12 InChI=1S/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(26-15(3)23)19(24)22(16,7)25/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10- COFSRJDBTTZNBZ-UVTDQMKNSA-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 1,2-diols Carbonyl compounds Carboxylic acid esters Cyclitols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Tertiary alcohols 1,2-diol Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclitol or derivatives Diterpenoid Hydrocarbon derivative Labdane diterpenoid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Tertiary alcohol logp 4.15 ALOGPS logs -4.42 ALOGPS solubility 1.37e-02 g/l ALOGPS melting_point Mp 173-174° logp 3.54 ChemAxon pka_strongest_acidic 12.95 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl acetate ChemAxon average_mass 364.5188 ChemAxon mono_mass 364.26135964 ChemAxon smiles CC(=O)OC1C(O)C(C)(O)C(C\C=C(\C)C=C)C2(C)CCCC(C)(C)C12 ChemAxon formula C22H36O4 ChemAxon inchi InChI=1S/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(26-15(3)23)19(24)22(16,7)25/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10- ChemAxon inchikey COFSRJDBTTZNBZ-UVTDQMKNSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 104.03 ChemAxon polarizability 41.52 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 62946 Specdb::MsMs 62947 Specdb::MsMs 62948 Specdb::MsMs 119787 Specdb::MsMs 119788 Specdb::MsMs 119789 Specdb::MsMs 2410474 Specdb::MsMs 2410475 Specdb::MsMs 2410476 Specdb::MsMs 2555862 Specdb::MsMs 2555863 Specdb::MsMs 2555864 Specdb::CMs 10555 Specdb::CMs 45046 Specdb::CMs 159595 HMDB36803 #<Reference:0x000055ce320003b0>