11769129 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 9 9 10 10 11 11 12 12 8 10 7 20 8 21 9 22 11 23 12 24 8 9 13 11 10 14 12 15 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 8 9 13 1 1 8 1 3 7 11 3 1 9 4 10 7 14 2 1 10 1 12 9 15 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 5.0298 2.4608 3.633 3.133 5.8031 6.3031 3.4118 4.2208 3.7208 4.7208 4.8086 5.3086 2.9734 3.1085 5.3332 4.9795 4.2514 4.7514 5.4795 2 3.8852 3.3852 6.1676 6.6676 0.1816 0.4907 1.5784 -1.5784 1.4739 -1.4739 0.1816 0.7694 -0.7694 -0.7694 1.5784 -1.5784 -0.2568 -0.6724 -0.6724 2.1744 1.8502 -1.8502 -2.1744 0.0758 2.1448 -2.1448 1.9755 -1.9755 5 3 6 5 7 8 9 10 2 11 4 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 162 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000120000000000000000000000000000000001A00000800000814A08002000800000600000000000000000000000000000000000000111002000000024000050000070001C060040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4R,5S)-2,5-dimethyloltetrahydrofuran-2,3,4-triol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RFSUNEUAIZKAJO-NSHGFSBMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.3 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(O1)(CO)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(O1)(CO)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 4 3 1 0 0 0 0 1 1