1.0 2010-04-08 22:08:15 UTC 2019-11-26 03:03:14 UTC FDB008798 Rosmic acid Constituent of Rosmarinus officinalis (rosemary). Rosmic acid is found in herbs and spices. C21H26O7 390.4269 390.167853186 9-[(1Z)-3-methoxy-3-oxo-2-(propan-2-yl)prop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0¹,⁶]dodec-9-ene-10-carboxylic acid 9-[(1Z)-2-isopropyl-3-methoxy-3-oxoprop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0¹,⁶]dodec-9-ene-10-carboxylic acid 197799-63-6 COC(=O)C(=C/C1=C(C(O)=O)C23CCCC(C)(C)C2C(OC3=O)C1=O)\C(C)C InChI=1S/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9- CAXSJVGHYYBJKT-LUAWRHEFSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Alpha-acyloxy ketones Carboxylic acids Cyclohexenones Enoate esters Fatty acid esters Gamma butyrolactones Hydrocarbon derivatives Methyl esters Monoterpenoids Organic oxides Oxacyclic compounds Tetrahydrofurans Tricarboxylic acids and derivatives Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Alpha-acyloxy ketone Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclohexenone Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Hydrocarbon derivative Ketone Lactone Methyl ester Monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Terpene lactone Tetrahydrofuran Tricarboxylic acid or derivatives logp 2.74 ALOGPS logs -4.22 ALOGPS solubility 2.38e-02 g/l ALOGPS melting_point Mp 191° logp 3.34 ChemAxon pka_strongest_acidic 3.53 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 9-[(1Z)-3-methoxy-3-oxo-2-(propan-2-yl)prop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0¹,⁶]dodec-9-ene-10-carboxylic acid ChemAxon average_mass 390.4269 ChemAxon mono_mass 390.167853186 ChemAxon smiles COC(=O)C(=C/C1=C(C(O)=O)C23CCCC(C)(C)C2C(OC3=O)C1=O)\C(C)C ChemAxon formula C21H26O7 ChemAxon inchi InChI=1S/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9- ChemAxon inchikey CAXSJVGHYYBJKT-LUAWRHEFSA-N ChemAxon polar_surface_area 106.97 ChemAxon refractivity 99.57 ChemAxon polarizability 39.34 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26525 Specdb::CMs 42733 Specdb::CMs 137173 Specdb::CMs 144907 Specdb::MsMs 79236 Specdb::MsMs 79237 Specdb::MsMs 79238 Specdb::MsMs 139785 Specdb::MsMs 139786 Specdb::MsMs 139787 Specdb::MsMs 2818968 Specdb::MsMs 2818969 Specdb::MsMs 2818970 Specdb::MsMs 2890414 Specdb::MsMs 2890415 Specdb::MsMs 2890416 HMDB32082 #<Reference:0x000055ce333f9a88> Herbs and Spices Unknown generic