1.0 2010-04-08 22:13:59 UTC 2019-11-26 03:16:48 UTC FDB018859 Xanthotoxol geranyl ether Constituent of lemon oil. Xanthotoxol geranyl ether is found in lemon and citrus. 8-Geranyloxypsoralen 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one 9-Geranyloxypsoralen Geranylxanthotoxol Xanthotoxol geranyl ether C21H22O4 338.397 338.151809192 9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}furo[3,2-g]chromen-7-one 7437-55-0 CC(C)=CCC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ SOVNCTNQAWWYAQ-OQLLNIDSSA-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 Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Aromatic monoterpenoids Benzenoids Benzofurans Furans Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Psoralens Pyranones and derivatives 1-benzopyran Alkyl aryl ether Aromatic heteropolycyclic compound Aromatic monoterpenoid Benzenoid Benzofuran Benzopyran Coumarin Ether Furan Furanocoumarin Heteroaromatic compound Hydrocarbon derivative Lactone Linear furanocoumarin Monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Psoralen Pyran Pyranone Terpene lactone logp 5.34 ALOGPS logs -4.48 ALOGPS solubility 1.11e-02 g/l ALOGPS melting_point Mp 53-54° logp 4.81 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one ChemAxon average_mass 338.397 ChemAxon mono_mass 338.151809192 ChemAxon smiles CC(C)=CCC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 ChemAxon formula C21H22O4 ChemAxon inchi InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ ChemAxon inchikey SOVNCTNQAWWYAQ-OQLLNIDSSA-N ChemAxon polar_surface_area 48.67 ChemAxon refractivity 99.77 ChemAxon polarizability 37.79 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23558 Specdb::CMs 167507 Specdb::MsMs 89133 Specdb::MsMs 89134 Specdb::MsMs 89135 Specdb::MsMs 151995 Specdb::MsMs 151996 Specdb::MsMs 151997 Specdb::MsMs 374601 Specdb::MsMs 451222 Specdb::MsMs 2664583 Specdb::MsMs 2664584 Specdb::MsMs 2664585 Specdb::MsMs 3017616 Specdb::MsMs 3017617 Specdb::MsMs 3017618 HMDB39309 #<Reference:0x000055ce318e24c0> Citrus Unknown generic Lemon Type 1 specific Citrus limon 2708