25162920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 19 19 20 20 20 11 15 12 28 14 34 15 35 16 36 17 18 37 19 38 18 11 12 17 21 14 22 13 23 15 24 25 16 26 18 19 27 20 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 12 17 21 1 1 11 1 14 10 22 2 1 12 2 13 10 23 2 1 14 3 11 16 26 1 1 15 1 4 13 18 1 1 16 5 14 19 27 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 5.135 2.5369 6.001 4.769 6.8671 5.135 2.769 8.5991 4.269 4.269 5.135 3.403 3.403 6.001 4.269 6.8671 4.269 3.769 7.7331 3.403 4.8059 5.8711 2.866 2.7924 3.1909 6.538 6.3301 2 8.1316 7.3346 3.713 2.866 3.093 6.538 5.389 7.404 2.459 9.136 -0.384 1.116 2.116 -1.75 -0.384 2.616 -1.75 0.616 -2.616 1.116 0.616 0.616 -0.384 1.116 -0.884 0.616 2.116 -1.75 1.116 2.616 1.426 0.191 0.306 -0.2763 -0.9666 1.426 0.306 0.806 1.591 1.591 3.153 2.926 2.0791 2.426 -1.75 -0.694 -2.2869 0.926 5 5 6 6 5 5 10 11 12 14 15 16 17 22 2 3 4 5 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703C00000000000000000000000000000000000000240000000000000000000000001A00000800000D14A08002020800000600080080900802000000000000000001400000111016000004024000052000070001CAECB4CE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-acetyl-2,4-dihydroxy-6-[(1<I>R</I>,2<I>R</I>)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5R,6R)-5-ethanoyl-2,4-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H18O9/c1-4(13)7-5(14)2-11(19,10(17)18)20-9(7)8(16)6(15)3-12/h5-9,12,14-16,19H,2-3H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XBPHQASFDKGYPZ-PFQGKNLYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.09508215 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H18O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.09508215 20 6 6 0 0 0 0 0 1 -1