441478 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 6 7 8 8 8 9 9 10 10 11 11 12 11 12 8 19 9 20 10 21 12 22 13 23 13 9 10 14 11 15 12 16 13 17 18 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 8 2 9 10 14 1 1 9 3 8 11 15 1 1 10 4 12 8 16 2 1 11 1 9 13 17 1 1 12 1 5 10 18 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 4.5981 4.5981 2.866 6.3301 6.3301 2.866 2 4.5981 3.732 5.4641 3.732 5.4641 2.866 4.0611 3.1951 5.4641 3.732 5.4641 5.135 2.866 6.8671 6.3301 2.3291 1 -2 -1 -1 1 2 0.5 -1 -0.5 -0.5 0.5 0.5 1 -1.31 -0.19 -1.12 1.12 1.12 -2.31 -1.62 -0.69 1.62 2.31 5 6 6 5 5 8 9 10 11 12 2 3 4 13 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 205 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000240000000000000000000000001A00000800000814B08003000800000600080000900802000000000000000001400000111016000004024000052000070001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-oxanecarboxylic 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>,6<I>R</I>)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AEMOLEFTQBMNLQ-QIUUJYRFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.3 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 C1(C(C(OC(C1O)O)C(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 194.04265265 13 5 5 0 0 0 0 0 1 -1