19233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 6 19 7 20 8 22 9 23 11 7 8 12 9 13 10 14 11 15 16 17 18 21 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 8 7 12 2 1 7 2 9 6 13 2 1 8 3 10 6 14 2 1 9 4 11 7 15 2 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 5.4641 4.5981 7.1962 3.732 2 5.4641 4.5981 6.3301 3.732 6.3301 2.866 6.001 5.135 6.8671 4.269 5.7101 6.3301 6.9501 6.001 4.0611 2.866 7.7331 3.1951 1.25 -1.25 0.25 1.25 0.25 0.25 -0.25 -0.25 0.25 -1.25 -0.25 0.56 -0.56 -0.56 0.56 -1.25 -1.87 -1.25 1.56 -1.56 -0.87 -0.06 1.56 5 5 5 6 6 7 8 9 1 2 3 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020000000200080008108002000000000000000001400000011016000000004000052000010001CA0C004000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S)-2,3,4,5-tetrakis(oxidanyl)hexanal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PNNNRSAQSRJVSB-BXKVDMCESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.068473 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H12O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.15648 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C(C(C(C=O)O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 98 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 164.068473 11 4 4 0 0 0 0 0 1 10