1.0 2010-04-08 22:09:23 UTC 2019-11-26 03:04:20 UTC FDB010941 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin Isolated from lime oil (Citrus aurantifolia). 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin is found in citrus. 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin C20H24O5 344.4016 344.162373878 5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxy-2H-chromen-2-one 5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxychromen-2-one 40520-59-0 COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1 InChI=1S/C20H24O5/c1-13(2)17(21)7-5-14(3)9-10-24-18-11-15(23-4)12-19-16(18)6-8-20(22)25-19/h6,8-9,11-12,17,21H,1,5,7,10H2,2-4H3/b14-9+ KQPVSSJMHATTGK-NTEUORMPSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Anisoles Fatty alcohols Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Secondary alcohols 1-benzopyran Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ether Fatty acyl Fatty alcohol Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Secondary alcohol logp 3.41 ALOGPS logs -4.51 ALOGPS solubility 1.08e-02 g/l ALOGPS logp 3.32 ChemAxon pka_strongest_acidic 18.1 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac 5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxy-2H-chromen-2-one ChemAxon average_mass 344.4016 ChemAxon mono_mass 344.162373878 ChemAxon smiles COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1 ChemAxon formula C20H24O5 ChemAxon inchi InChI=1S/C20H24O5/c1-13(2)17(21)7-5-14(3)9-10-24-18-11-15(23-4)12-19-16(18)6-8-20(22)25-19/h6,8-9,11-12,17,21H,1,5,7,10H2,2-4H3/b14-9+ ChemAxon inchikey KQPVSSJMHATTGK-NTEUORMPSA-N ChemAxon polar_surface_area 64.99 ChemAxon refractivity 97.84 ChemAxon polarizability 37.71 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16633 Specdb::CMs 43028 Specdb::CMs 155087 Specdb::MsMs 97392 Specdb::MsMs 97393 Specdb::MsMs 97394 Specdb::MsMs 162108 Specdb::MsMs 162109 Specdb::MsMs 162110 Specdb::MsMs 2716144 Specdb::MsMs 2716145 Specdb::MsMs 2716146 Specdb::MsMs 2962008 Specdb::MsMs 2962009 Specdb::MsMs 2962010 HMDB32955 #<Reference:0x000055ce335a78d0> Citrus Unknown generic