19017342 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 8 8 8 8 8 8 6 6 6 6 6 6 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 7 7 8 8 9 9 10 10 11 11 12 12 7 21 8 22 9 23 10 24 11 25 12 26 8 9 10 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4.769 4.635 2.5369 2.769 6.8671 6.635 4.269 5.135 3.403 3.769 6.001 5.635 3.0044 3.8015 4.3516 3.6613 6.3996 5.6025 5.0524 5.7427 4.459 4.945 2 2.459 7.404 6.945 -1.116 1.116 -0.25 0.616 0.25 -0.616 -0.25 0.25 -0.75 0.616 0.75 -0.616 -1.225 -1.225 0.8281 1.2266 1.225 1.225 -0.8281 -1.2266 -1.653 1.653 -0.56 1.153 0.56 -1.153 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000C44A080020000000002000000000000000000000000000000000000000110000000000040000500000100004000000880000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(hydroxymethyl)butane-1,2,3,4-tetrol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(hydroxymethyl)butane-1,2,3,4-tetrol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(hydroxymethyl)butane-1,2,3,4-tetrol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(hydroxymethyl)butane-1,2,3,4-tetrol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(hydroxymethyl)butane-1,2,3,4-tetrol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimethylolbutane-1,2,3,4-tetrol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H14O6/c7-1-5(11,2-8)6(12,3-9)4-10/h7-12H,1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IVVJWFHNROTJDG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.07903816 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H14O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CO)(C(CO)(CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CO)(C(CO)(CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.07903816 12 0 0 0 0 0 0 0 1 -1