1.0 2010-04-08 22:14:55 UTC 2019-11-26 03:18:44 UTC FDB020292 11,12-Dimethylrosmanol Constituent of Salvia columbariae (California chia). 11,12-Dimethylrosmanol is found in herbs and spices and beverages. 11,12-Dimethylrosmanol C22H30O5 374.4706 374.20932407 8-hydroxy-3,4-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one 8-hydroxy-5-isopropyl-3,4-dimethoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one COC1=C(C=C2C(O)C3OC(=O)C4(CCCC(C)(C)C34)C2=C1OC)C(C)C InChI=1S/C22H30O5/c1-11(2)12-10-13-14(17(26-6)16(12)25-5)22-9-7-8-21(3,4)19(22)18(15(13)23)27-20(22)24/h10-11,15,18-19,23H,7-9H2,1-6H3 WLRZIPVGEMNPES-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 Alkyl aryl ethers Anisoles Benzoxepines Carbonyl compounds Carboxylic acid esters Diterpenoids Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenanthrenes and derivatives Secondary alcohols Tetrahydrofurans Tetralins Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzoxepine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Diterpene lactone Diterpenoid Ether Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenanthrene Secondary alcohol Tetrahydrofuran Tetralin logp 4.01 ALOGPS logs -4.34 ALOGPS solubility 1.73e-02 g/l ALOGPS melting_point Mp 225-228° logp 3.87 ChemAxon pka_strongest_acidic 13.37 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 8-hydroxy-3,4-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one ChemAxon average_mass 374.4706 ChemAxon mono_mass 374.20932407 ChemAxon smiles COC1=C(C=C2C(O)C3OC(=O)C4(CCCC(C)(C)C34)C2=C1OC)C(C)C ChemAxon formula C22H30O5 ChemAxon inchi InChI=1S/C22H30O5/c1-11(2)12-10-13-14(17(26-6)16(12)25-5)22-9-7-8-21(3,4)19(22)18(15(13)23)27-20(22)24/h10-11,15,18-19,23H,7-9H2,1-6H3 ChemAxon inchikey WLRZIPVGEMNPES-UHFFFAOYSA-N ChemAxon polar_surface_area 64.99 ChemAxon refractivity 101.68 ChemAxon polarizability 40.52 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19092 Specdb::CMs 46814 Specdb::CMs 168773 Specdb::MsMs 308410 Specdb::MsMs 308411 Specdb::MsMs 308412 Specdb::MsMs 352579 Specdb::MsMs 352580 Specdb::MsMs 352581 Specdb::MsMs 2683830 Specdb::MsMs 2683831 Specdb::MsMs 2683832 Specdb::MsMs 3022014 Specdb::MsMs 3022015 Specdb::MsMs 3022016 HMDB40525 #<Reference:0x000055ce318c51b8> Beverages Unknown generic Herbs and Spices Unknown generic