1.0 2010-04-08 22:09:36 UTC 2018-05-28 22:27:27 UTC FDB011368 Mollicellin B Production by Chaetomium subspecies and mutagenic mycotoxin. C21H18O7 382.3634 382.10525293 5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde 5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde 68455-07-2 CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3 OMOOHFQAZTVBPK-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 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aryl alkyl ketones Aryl-aldehydes Carboxylic acid esters Chromones Diarylethers Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Vinylogous acids 1,4-dioxepine 1-hydroxy-2-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran Aldehyde Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone 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 Organooxygen compound Oxacycle Vinylogous acid aldehyde depsidones organic heterotetracyclic compound phenols logp 3.21 ALOGPS logs -4.27 ALOGPS solubility 2.04e-02 g/l ALOGPS logp 4.08 ChemAxon pka_strongest_acidic 6.86 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 5-hydroxy-7,12,16,16-tetramethyl-9,14-dioxo-2,10,17-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde ChemAxon average_mass 382.3634 ChemAxon mono_mass 382.10525293 ChemAxon smiles CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C=C2OC(C)(C)CC(=O)C2=C1C ChemAxon formula C21H18O7 ChemAxon inchi InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3 ChemAxon inchikey OMOOHFQAZTVBPK-UHFFFAOYSA-N ChemAxon polar_surface_area 99.13 ChemAxon refractivity 100.75 ChemAxon polarizability 38.62 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25777 Specdb::CMs 43250 Specdb::CMs 136378 Specdb::CMs 144112 Specdb::MsMs 11360 Specdb::MsMs 11361 Specdb::MsMs 11362 Specdb::MsMs 18032 Specdb::MsMs 18033 Specdb::MsMs 18034 Specdb::MsMs 3039224 Specdb::MsMs 3039225 Specdb::MsMs 3039226 Specdb::MsMs 3100483 Specdb::MsMs 3100484 Specdb::MsMs 3100485 HMDB33340 #<Reference:0x000055ce316d45c0>