23687319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 11 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 4 -1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 10 11 11 12 4 8 13 9 18 11 10 12 19 13 20 9 10 14 11 15 12 16 17 13 7 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 8 2 10 9 14 2 1 9 3 8 11 15 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2 5.127 2.6237 2.2079 4.0392 6.2147 6.887 4.3179 3.3669 4.627 3.159 5.627 5.936 4.185 2.7772 3.2453 3.7786 2.0341 6.8313 7.0159 -2.1672 -0.1807 0.7672 -1.189 2.1672 2.1672 0.0981 0.4071 0.0981 1.3582 -0.88 1.3582 0.4071 -0.4324 -0.0935 -1.494 -0.9017 0.5757 2.1024 -0.5083 5 5 8 9 14 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180603820000000000000000000000000000100000000000000000000000000000000001A00000800000814A0800200080000060088008050000200080020200000000140004811101600000400400005E000070000C220000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furyl]-2-hydroxy-ethanolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furanyl]-2-hydroxyethanolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2<I>R</I>)-2-[(2<I>R</I>)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydroxyethanolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydroxyethanolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2R)-2-[(2R)-4,5-bis(oxidanyl)-3-oxidanylidene-furan-2-yl]-2-oxidanyl-ethanolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-keto-2-furyl]-2-hydroxy-ethanolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H7O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,8,10-11H,1H2;/q-1;+1/t2-,5-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QNSCGSPRKIPKTN-RKJRWTFHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.01403222 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H7NaO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C1C(=O)C(=C(O1)O)O)O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@H]([C@@H]1C(=O)C(=C(O1)O)O)O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.01403222 13 2 2 0 0 0 0 0 2 -1