5459879 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 26 27 28 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 8 21 9 22 10 23 11 24 12 27 13 14 28 9 10 15 11 16 12 17 13 18 19 20 14 25 26 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 9 10 15 1 1 9 2 11 8 16 2 1 10 3 8 12 17 1 1 11 4 9 13 18 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 25 26 27 28 6.8671 6.001 7.7331 5.135 9.4651 4.269 2.5369 6.8671 6.001 7.7331 5.135 8.5991 4.269 3.403 6.3301 6.538 8.27 5.672 8.9976 8.2006 7.404 5.4641 8.27 4.5981 3.8015 3.0044 10.0021 2 1.25 -1.25 -1.25 1.25 -0.25 -1.25 -0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.25 0.56 -0.56 -0.56 0.56 0.7249 0.7249 1.56 -1.56 -1.56 1.56 0.7249 0.7249 0.06 0.06 6 5 5 5 8 9 10 11 1 2 3 4 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 183 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000000000200080080100002000000000000000001400000011016000000004000052000010001CAEC244000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxy-2-heptanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5R,6R)-1,3,4,5,6,7-hexakis(oxidanyl)heptan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HSNZZMHEPUFJNZ-SHUUEZRQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -3.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 210.073953 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H14O7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 210.18186 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(C(C(C(=O)CO)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)CO)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 2011.09.13 210.073953 14 4 4 0 0 0 0 0 1 7