1.0 2010-04-08 22:11:56 UTC 2019-11-26 03:11:54 UTC FDB015588 Isorosmanol Constituent of Rosmarinus officinalis (rosemary). Isorosmanol is found in herbs and spices, rosemary, and common sage. 6,11,12-Trihydroxy-8,11,13-abietatrien-20,7-olide Isorosmanol C20H26O5 346.4174 346.178023942 3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one 3,4,9-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one 93780-80-4 CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(O)C2OC3=O InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3 UXVPWKDITRJELA-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Diterpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aromatic heteropolycyclic compounds 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans Carbonyl compounds Carboxylic acid esters Delta valerolactones Diterpenoids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Phenanthrenes and derivatives Polyols Secondary alcohols Tetralins 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Diterpene lactone Diterpenoid Hydrocarbon derivative Isochromane Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenanthrene Polyol Secondary alcohol Tetralin logp 3.23 ALOGPS logs -2.65 ALOGPS solubility 7.74e-01 g/l ALOGPS melting_point Mp 227° logp 3.58 ChemAxon pka_strongest_acidic 9.18 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one ChemAxon average_mass 346.4174 ChemAxon mono_mass 346.178023942 ChemAxon smiles CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(O)C2OC3=O ChemAxon formula C20H26O5 ChemAxon inchi InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3 ChemAxon inchikey UXVPWKDITRJELA-UHFFFAOYSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 92.71 ChemAxon polarizability 36.71 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14675 Specdb::CMs 44960 Specdb::CMs 136004 Specdb::CMs 143738 Specdb::MsMs 51021 Specdb::MsMs 51022 Specdb::MsMs 51023 Specdb::MsMs 170070 Specdb::MsMs 170071 Specdb::MsMs 170072 Specdb::MsMs 2723978 Specdb::MsMs 2723979 Specdb::MsMs 2723980 Specdb::MsMs 2954685 Specdb::MsMs 2954686 Specdb::MsMs 2954687 HMDB36661 #<Reference:0x000055ce32027438> #<Reference:0x000055ce32027230> Common sage Type 1 specific Salvia officinalis 38868 Herbs and Spices Unknown generic Rosemary Type 1 specific Rosmarinus officinalis 39367 Anti-oxidant 502 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.