6857362 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 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 6 18 7 21 8 22 10 11 23 7 8 12 10 13 9 14 15 16 17 11 19 20 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 7 8 12 1 1 7 2 10 6 13 2 1 8 3 9 6 14 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 6.001 5.135 7.7331 4.269 2.5369 6.001 5.135 6.8671 6.8671 4.269 3.403 6.538 5.672 7.404 6.2471 6.8671 7.4871 6.538 3.0044 3.8015 4.5981 8.27 2 1.25 -1.25 0.25 1.25 0.25 0.25 -0.25 -0.25 -1.25 0.25 -0.25 0.56 -0.56 -0.56 -1.25 -1.87 -1.25 1.56 -0.7249 -0.7249 -1.56 -0.06 -0.06 6 5 5 6 7 8 1 2 3 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 135 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 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020000000200080080100002000000000000000001400000011016000000004000052000010001CA60040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-1,3,4,5-tetrahydroxyhexan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-1,3,4,5-tetrahydroxy-2-hexanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-1,3,4,5-tetrahydroxyhexan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-1,3,4,5-tetrakis(oxidanyl)hexan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-1,3,4,5-tetrahydroxyhexan-2-one 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/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QZNPNKJXABGCRC-LFRDXLMFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.2 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(=O)CO)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@@H]([C@H]([C@H](C(=O)CO)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 3 3 0 0 0 0 0 1 10