1.0 2010-04-08 22:09:36 UTC 2015-07-20 22:39:51 UTC FDB011366 Mollicellin F Classified as a Food Contaminant (code WG) in the DFC Mollicellin F Pentanoic Acid, 4-oxo-, Strontium Salt C21H17ClO8 432.808 432.061195227 6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde 6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde 68455-12-9 CC1=C2C(OC3=C(OC2=O)C(O)=C2OC(C)(C)CC(=O)C2=C3C)=C(C=O)C(O)=C1Cl InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3 BUWVABSQGVRXOI-UHFFFAOYSA-N belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 2,2-dimethyl-1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1,4-dioxepines Alkyl aryl ethers Aryl alkyl ketones Aryl chlorides Aryl-aldehydes Benzenoids Carboxylic acid esters Chromones Diarylethers Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Organochlorides Oxacyclic compounds Vinylogous acids 1,4-dioxepine 2,2-dimethyl-1-benzopyran Aldehyde Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl chloride Aryl halide Aryl ketone Aryl-aldehyde Benzenoid Carboxylic acid derivative Carboxylic acid ester Chromone Diaryl ether Dioxepine Ether Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organooxygen compound Oxacycle Vinylogous acid aldehyde depsidones organic heterotetracyclic compound organochlorine compound polyphenol logp 3.84 ALOGPS logs -4.43 ALOGPS solubility 1.61e-02 g/l ALOGPS logp 5.03 ChemAxon pka_strongest_acidic 5.82 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 6-chloro-5,12-dihydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3,5,7,12,18-hexaene-4-carbaldehyde ChemAxon average_mass 432.808 ChemAxon mono_mass 432.061195227 ChemAxon smiles CC1=C2C(OC3=C(OC2=O)C(O)=C2OC(C)(C)CC(=O)C2=C3C)=C(C=O)C(O)=C1Cl ChemAxon formula C21H17ClO8 ChemAxon inchi InChI=1S/C21H17ClO8/c1-7-12-17(9(6-23)14(25)13(7)22)28-16-8(2)11-10(24)5-21(3,4)30-18(11)15(26)19(16)29-20(12)27/h6,25-26H,5H2,1-4H3 ChemAxon inchikey BUWVABSQGVRXOI-UHFFFAOYSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 107.54 ChemAxon polarizability 42.24 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24873 Specdb::CMs 43248 Specdb::CMs 168500 Specdb::MsMs 68394 Specdb::MsMs 68395 Specdb::MsMs 68396 Specdb::MsMs 126414 Specdb::MsMs 126415 Specdb::MsMs 126416 Specdb::MsMs 2407046 Specdb::MsMs 2407047 Specdb::MsMs 2407048 Specdb::MsMs 2532525 Specdb::MsMs 2532526 Specdb::MsMs 2532527 HMDB33338 #<Reference:0x000055ce30f59278>