5351448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 8 9 10 12 13 16 13 17 14 18 14 10 13 11 14 12 12 15 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 5.135 6.8671 5.135 6.8671 7.7331 2.5369 3.403 6.001 4.269 6.001 4.269 5.135 6.8671 3.403 3.732 7.404 8.27 2 -0.845 1.155 2.155 -1.845 -0.345 -0.345 -1.845 -0.345 -0.345 0.655 0.655 1.155 -0.845 -0.845 0.965 -2.155 -0.655 -0.655 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 383 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180603800000000000000000000000000000000000000200000000000000000000000001A000008000008048080000008000006008800A0D2080200080020200000080140004801040400000402100004A0000B11820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(dihydroxymethylene)-4,5-dioxo-pyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(dihydroxymethylidene)-4,5-dioxo-2-pyrancarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(dihydroxymethylidene)-4,5-dioxopyran-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(dihydroxymethylidene)-4,5-dioxopyran-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[bis(oxidanyl)methylidene]-4,5-bis(oxidanylidene)pyran-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(dihydroxymethylene)-4,5-diketo-pyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,12-13H,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SELRUPTWVICDPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.99570246 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 200.10 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(OC(=C(O)O)C(=O)C1=O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(OC(=C(O)O)C(=O)C1=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 199.99570246 14 0 0 0 0 0 0 0 1 -1