6994527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 5 16 6 17 8 19 9 6 7 10 8 11 9 12 13 14 15 18 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 10 1 1 6 2 8 5 11 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 4.5981 5.4641 7.1962 2 4.5981 5.4641 3.732 6.3301 2.866 5.135 6.001 4.1306 3.3335 5.9316 6.7287 4.0611 6.001 2.866 7.7331 -1.25 1.25 0.25 0.25 -0.25 0.25 0.25 -0.25 -0.25 -0.56 0.56 0.7249 0.7249 -0.7249 -0.7249 -1.56 1.56 -0.87 -0.06 6 5 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 83 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020000000002000800081080000000000000000000010000000110160000000040000520000100008A04000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-3,4,5-trihydroxypentanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-3,4,5-trihydroxypentanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,4<I>S</I>)-3,4,5-trihydroxypentanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-3,4,5-trihydroxypentanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-3,4,5-tris(oxidanyl)pentanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4S)-3,4,5-trihydroxyvaleraldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ASJSAQIRZKANQN-UHNVWZDZSA-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 2021.10.14 134.05790880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H10O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 134.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C=O)C(C(CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C=O)[C@H]([C@H](CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 134.05790880 9 2 2 0 0 0 0 0 1 -1