65041 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 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 7 8 8 8 9 9 10 10 11 11 13 8 18 9 19 10 21 11 22 12 23 12 13 9 10 14 11 15 12 16 13 17 20 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 8 1 9 10 14 1 1 9 2 8 11 15 1 1 10 3 8 12 16 1 1 11 4 13 9 17 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 5.135 6.001 4.269 6.8671 2.5369 3.403 8.5991 5.135 6.001 4.269 6.8671 3.403 7.7331 5.672 6.538 4.8059 6.3301 4.5981 6.538 7.7331 3.732 7.404 2 -1.25 1.25 1.25 -1.25 0.25 -1.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.56 0.56 0.56 -0.56 -1.56 1.56 0.87 1.56 -1.56 -0.06 6 6 5 6 8 9 10 11 1 2 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 191 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200080008908802000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-2,3,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IAJILQKETJEXLJ-QTBDOELSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.04265265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H10O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)C(C(C(C(C(=O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.04265265 13 4 4 0 0 0 0 0 1 -1