1.0 2010-04-08 22:13:46 UTC 2019-11-26 03:16:17 UTC FDB018531 Casegravol isovalerate Constituent of Citrus unshiu (satsuma mandarin). Casegravol isovalerate is found in citrus. Casegravol isovalerate Sparoxomycin A1 Sparoxomycin A2 C20H24O6 360.401 360.1572885 (3E)-2-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoate (3E)-2-hydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoate COC1=C(\C=C\C(C)(O)COC(=O)CC(C)C)C2=C(C=CC(=O)O2)C=C1 InChI=1S/C20H24O6/c1-13(2)11-18(22)25-12-20(3,23)10-9-15-16(24-4)7-5-14-6-8-17(21)26-19(14)15/h5-10,13,23H,11-12H2,1-4H3/b10-9+ FPSUCNLAFSYJJZ-MDZDMXLPSA-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 Carbonyl compounds Carboxylic acid esters Fatty acid esters Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives Styrenes Tertiary alcohols 1-benzopyran Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Coumarin Ether Fatty acid ester Fatty acyl Heteroaromatic compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Styrene Tertiary alcohol logp 3.26 ALOGPS logs -4.68 ALOGPS solubility 7.50e-03 g/l ALOGPS logp 2.99 ChemAxon pka_strongest_acidic 13.87 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (3E)-2-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoate ChemAxon average_mass 360.401 ChemAxon mono_mass 360.1572885 ChemAxon smiles COC1=C(\C=C\C(C)(O)COC(=O)CC(C)C)C2=C(C=CC(=O)O2)C=C1 ChemAxon formula C20H24O6 ChemAxon inchi InChI=1S/C20H24O6/c1-13(2)11-18(22)25-12-20(3,23)10-9-15-16(24-4)7-5-14-6-8-17(21)26-19(14)15/h5-10,13,23H,11-12H2,1-4H3/b10-9+ ChemAxon inchikey FPSUCNLAFSYJJZ-MDZDMXLPSA-N ChemAxon polar_surface_area 82.06 ChemAxon refractivity 98.68 ChemAxon polarizability 38.32 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13541 Specdb::CMs 46220 Specdb::CMs 133972 Specdb::CMs 141706 Specdb::MsMs 47883 Specdb::MsMs 47884 Specdb::MsMs 47885 Specdb::MsMs 127107 Specdb::MsMs 127108 Specdb::MsMs 127109 Specdb::MsMs 2415766 Specdb::MsMs 2415767 Specdb::MsMs 2415768 Specdb::MsMs 2546067 Specdb::MsMs 2546068 Specdb::MsMs 2546069 HMDB39034 #<Reference:0x000055ce324730c8> Citrus Unknown generic