3037582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 9 19 10 20 11 21 12 22 13 23 14 24 13 14 10 11 15 12 16 13 17 14 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 9 1 11 10 15 2 1 10 2 9 12 16 1 1 11 3 9 13 17 1 1 12 4 14 10 18 2 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 24 5.135 6.001 4.269 6.8671 2.5369 8.5991 3.403 7.7331 5.135 6.001 4.269 6.8671 3.403 7.7331 5.672 6.538 4.8059 6.3301 4.5981 6.538 3.732 7.404 2 9.136 -1.25 1.25 1.25 -1.25 0.25 -0.25 -1.25 1.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.56 0.56 0.56 -0.56 -1.56 1.56 1.56 -1.56 -0.06 0.06 5 6 5 6 9 10 11 12 1 2 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603C00000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200080000900802000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2,3,4,5-tetrahydroxyhexanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R)-2,3,4,5-tetrakis(oxidanyl)hexanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyadipic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DSLZVSRJTYRBFB-DUHBMQHGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.03756727 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H10O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 156 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.03756727 14 4 4 0 0 0 0 0 1 -1