6904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 7 18 8 21 9 22 10 23 11 12 24 8 9 13 10 14 11 15 16 17 12 19 20 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 13 2 1 8 2 10 7 14 2 1 9 3 7 11 15 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 5.135 4.269 6.001 2.5369 6.8671 8.5991 5.135 4.269 6.001 3.403 6.8671 7.7331 5.672 4.8059 6.538 3.0044 3.8015 4.5981 8.1316 7.3346 3.732 6.538 2 9.136 -1.25 1.25 1.25 0.25 -1.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.56 0.56 0.56 -0.7249 -0.7249 -1.56 0.7249 0.7249 1.56 1.56 -0.06 0.06 6 6 6 7 8 9 1 2 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 147 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000000000200080080100002000000000000000001400000011016000000004000052000010001CA64040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5S)-1,3,4,5,6-pentahydroxy-2-hexanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5S)-1,3,4,5,6-pentakis(oxidanyl)hexan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 BJHIKXHVCXFQLS-OTWZMJIISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.063388 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H12O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.15588 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(C(C(=O)CO)O)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)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 118 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.063388 12 3 3 0 0 0 0 0 1 6