439351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 7 20 9 21 11 22 12 13 23 13 8 10 13 9 14 15 11 16 12 17 18 12 19 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 10 8 13 2 1 9 2 11 8 16 2 1 11 3 9 12 19 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 21 22 23 3.769 2.5369 4.269 6.001 5.769 4.269 4.269 3.403 3.403 5.135 4.269 5.135 4.769 3.1909 2.7924 3.403 5.7456 5.3471 4.8059 3.149 2 3.732 6.079 1.655 -1.211 -2.211 -1.211 1.655 2.521 0.789 0.289 -0.711 0.289 -1.211 -0.711 1.655 0.8716 0.1813 -1.331 0.1813 0.8716 -1.521 1.655 -0.901 -2.521 2.1919 5 6 5 7 9 11 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000300000000000000000000000001A00000800000C54A08002000800000200080080900802000000000000000001400000011016000000004000052000010001CBEC34CE00000000000000004200021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3R,4S)-1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3R,4S)-1,3,4-trihydroxy-5-oxo-1-cyclohexanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,3<I>R</I>,4<I>S</I>)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexane-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3R,4S)-1,3,4-tris(oxidanyl)-5-oxidanylidene-cyclohexane-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3R,4S)-1,3,4-trihydroxy-5-keto-cyclohexanecarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WVMWZWGZRAXUBK-SYTVJDICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.04773803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H10O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(C(=O)CC1(C(=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.04773803 13 3 3 0 0 0 0 0 1 4