10690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 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 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 8 20 9 21 10 22 11 23 12 24 13 25 13 9 10 14 11 15 12 16 13 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 1 9 10 14 1 1 9 2 8 11 15 1 1 10 3 8 12 16 1 1 11 4 13 9 17 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 24 25 6.001 5.135 6.8671 4.269 8.5991 2.5369 3.403 6.001 5.135 6.8671 4.269 7.7331 3.403 6.538 5.672 6.3301 4.8059 8.1316 7.3346 6.538 4.5981 7.404 3.732 9.136 2 1.25 -1.25 -1.25 1.25 -0.25 0.25 -1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.56 -0.56 -0.56 0.56 0.7249 0.7249 1.56 -1.56 -1.56 1.56 0.06 -0.06 6 6 5 6 8 9 10 11 1 2 3 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 6 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 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000800000200080000900802000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RGHNJXZEOKUKBD-SQOUGZDYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.058303 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H12O7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.15528 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(C(C(C(=O)O)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)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 138 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.058303 13 4 4 0 0 0 0 0 1 1