439357 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 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 9 11 7 20 8 21 10 22 11 23 12 24 8 9 13 10 14 12 15 11 16 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 9 8 13 2 1 8 3 7 10 14 1 1 9 1 7 12 15 1 1 10 4 11 8 16 2 1 11 1 10 5 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 4.269 6.001 4.269 2.5369 2.5369 6.001 5.135 4.269 5.135 3.403 3.403 6.001 5.135 4.8059 5.135 3.403 3.403 6.2131 6.6116 6.538 3.732 2 2.5369 6.538 1 -1 -2 -1 1 2 -0.5 -1 0.5 -0.5 0.5 1 -1.12 -1.31 1.12 -1.12 1.12 0.4174 1.1077 -0.69 -2.31 -0.69 1.62 2.31 6 6 6 5 5 7 8 9 10 11 2 3 12 4 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 151 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000000000000240000000000000000000000001A00000800000814B08003000800000600000000000000000000000000000000000000111002000000024000050000070001C060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R,4S,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WQZGKKKJIJFFOK-PHYPRBDBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.6 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(C1C(C(C(C(O1)O)O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 110 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 180.063388 12 5 5 0 0 0 0 0 1 1