7940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 8 7 8 5 6 9 10 7 11 12 8 13 14 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 3.732 2 5.4641 3.732 2.866 4.5981 2.866 4.5981 4.1306 3.3335 2.654 2.2554 5.2087 4.8101 -1 -1 -1 1 0.5 0.5 -0.5 -0.5 1.475 1.475 1.0826 0.3923 0.3923 1.0826 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603000000000000000000000000000000000000000240000000000000000000000001A000000000008008080000008000004000800009008000000000000000000010000000000120000000200000400000000008806000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrahydropyran-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxane-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxane-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxane-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxane-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrahydropyran-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H6O3/c6-4-2-1-3-5(7)8-4/h1-3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VANNPISTIUFMLH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 114.031694049 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 114.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)OC(=O)C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)OC(=O)C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 114.031694049 8 0 0 0 0 0 0 0 1 -1