1.0 2010-04-08 22:13:46 UTC 2019-11-26 03:16:18 UTC FDB018539 (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone Constituent of Ferula galbaniflua (galbanum). (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone is found in herbs and spices. (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone C24H28O5 396.4761 396.193674006 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3 HIQLOIOGTRDMIW-UHFFFAOYSA-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 Benzenoids Cyclic alcohols and derivatives Cyclohexenones Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives Secondary alcohols 1-benzopyran Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Coumarin Cyclic alcohol Cyclohexenone Ether Heteroaromatic compound Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Secondary alcohol logp 3.82 ALOGPS logs -4.99 ALOGPS solubility 4.09e-03 g/l ALOGPS melting_point Mp 93-94° logp 3.71 ChemAxon pka_strongest_acidic 14.69 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one ChemAxon average_mass 396.4761 ChemAxon mono_mass 396.193674006 ChemAxon smiles CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1 ChemAxon formula C24H28O5 ChemAxon inchi InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3 ChemAxon inchikey HIQLOIOGTRDMIW-UHFFFAOYSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 111.31 ChemAxon polarizability 43.31 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 109809 Specdb::MsMs 109810 Specdb::MsMs 109811 Specdb::MsMs 177336 Specdb::MsMs 177337 Specdb::MsMs 177338 Specdb::MsMs 2280973 Specdb::MsMs 2280974 Specdb::MsMs 2280975 Specdb::MsMs 3084727 Specdb::MsMs 3084728 Specdb::MsMs 3084729 Specdb::CMs 22320 Specdb::CMs 46227 Specdb::CMs 151304 HMDB39042 #<Reference:0x000055ce31e823a8> Herbs and Spices Unknown generic