1.0 2010-04-08 22:12:43 UTC 2019-11-26 03:13:56 UTC FDB016916 Coriandrone A Constituent of Coriandrum sativum (coriander). Coriandrone A is found in coriander and herbs and spices. C16H20O5 292.327 292.13107375 4-(2-hydroxypropan-2-yl)-7-methoxy-11-methyl-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-13-one 4-(2-hydroxypropan-2-yl)-7-methoxy-11-methyl-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-13-one 139906-03-9 COC1=C2CC(OC2=C2C(=O)OC(C)CC2=C1)C(C)(C)O InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(16(2,3)18)21-14(10)13(9)15(17)20-8/h6,8,12,18H,5,7H2,1-4H3 QBALHQFWXZYTDM-UHFFFAOYSA-N belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. 2-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 2-benzopyrans Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Carboxylic acid esters Coumarans Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tertiary alcohols 2-benzopyran Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Coumaran Ether Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Tertiary alcohol logp 2.18 ALOGPS logs -2.84 ALOGPS solubility 4.20e-01 g/l ALOGPS melting_point Mp 102-103° logp 2.02 ChemAxon pka_strongest_acidic 14.3 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 4-(2-hydroxypropan-2-yl)-7-methoxy-11-methyl-3,12-dioxatricyclo[7.4.0.0²,⁶]trideca-1,6,8-trien-13-one ChemAxon average_mass 292.327 ChemAxon mono_mass 292.13107375 ChemAxon smiles COC1=C2CC(OC2=C2C(=O)OC(C)CC2=C1)C(C)(C)O ChemAxon formula C16H20O5 ChemAxon inchi InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(16(2,3)18)21-14(10)13(9)15(17)20-8/h6,8,12,18H,5,7H2,1-4H3 ChemAxon inchikey QBALHQFWXZYTDM-UHFFFAOYSA-N ChemAxon polar_surface_area 64.99 ChemAxon refractivity 77.07 ChemAxon polarizability 31.3 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 101667 Specdb::MsMs 101668 Specdb::MsMs 101669 Specdb::MsMs 167322 Specdb::MsMs 167323 Specdb::MsMs 167324 Specdb::MsMs 2778185 Specdb::MsMs 2778186 Specdb::MsMs 2778187 Specdb::MsMs 2903400 Specdb::MsMs 2903401 Specdb::MsMs 2903402 Specdb::CMs 20817 Specdb::CMs 45541 Specdb::CMs 137965 Specdb::CMs 145699 HMDB37774 #<Reference:0x000055ce31dc11d0> Coriander Type 1 specific Coriandrum sativum 4047 Herbs and Spices Unknown generic