11400799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 5 18 6 19 7 20 9 21 6 7 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 7 6 8 2 1 6 2 5 9 10 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 3.769 5.135 2.5369 6.8671 4.269 5.135 3.403 4.769 6.001 5.672 3.0044 3.8015 4.232 5.079 5.3059 5.6025 6.3996 3.149 5.672 2 7.404 0.394 1.028 -0.472 0.028 -0.472 0.028 -0.972 -1.338 -0.472 0.338 -1.4469 -1.4469 -1.648 -1.875 -1.028 -0.9469 -0.9469 0.394 1.338 -0.782 -0.282 5 6 5 6 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000C54A080020200000002000000000000000000000000000000000000000110000000000040000500000100004000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-methylbutane-1,2,3,4-tetrol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-methylbutane-1,2,3,4-tetrol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>)-2-methylbutane-1,2,3,4-tetrol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-methylbutane-1,2,3,4-tetrol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-methylbutane-1,2,3,4-tetrol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-methylbutane-1,2,3,4-tetrol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HGVJFBSSLICXEM-UHNVWZDZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CO)(C(CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@](CO)([C@@H](CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 136.07355886 9 2 2 0 0 0 0 0 1 1