12314096 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 8 8 8 8 8 8 8 6 6 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 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 10 12 8 28 9 29 12 14 11 30 13 31 14 9 10 21 11 22 13 23 12 24 25 26 27 15 16 17 18 32 19 33 20 34 20 35 36 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 2 9 10 21 1 1 9 3 8 11 22 1 1 10 1 8 13 23 1 1 11 5 12 9 24 2 1 12 1 4 11 25 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 4.269 2.5369 4.269 6.001 6.001 2.5369 5.135 3.403 4.269 3.403 5.135 5.135 2.5369 6.001 6.8671 6.8671 7.7331 7.7331 8.5991 8.5991 3.403 3.732 3.403 5.135 5.135 1.9264 2.3249 2 3.732 6.538 2 6.3301 7.7331 7.7331 9.136 9.136 0.155 -1.845 -2.845 0.155 -1.845 1.155 1.655 -1.345 -1.845 -0.345 -1.345 -0.345 0.155 1.155 1.655 2.655 1.155 3.155 1.655 2.655 -1.965 -2.155 0.275 -1.965 0.275 0.2627 -0.4276 -1.535 -3.155 -1.535 1.465 2.965 0.535 3.775 1.345 2.965 6 5 5 6 5 8 8 8 8 8 8 8 9 10 11 12 15 15 16 17 18 19 2 3 13 5 4 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703800000000000000000000000000000000000000344000000000000000010000001A00000800000C14B09803300880000600880220D208000200002400000888010008C8193632803518A2710025C0010FA987C8E82C8E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LVFCLUMIBMHAFL-HMUNZLOLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.08960285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.08960285 20 5 5 0 0 0 0 0 1 -1