22253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 6 17 7 18 8 19 9 10 20 7 8 11 9 12 13 14 10 15 16 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 1 8 7 11 2 1 7 2 9 6 12 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 6.001 5.135 7.7331 4.269 2.5369 6.001 5.135 6.8671 4.269 3.403 6.538 5.672 6.4685 7.2656 3.0044 3.8015 6.538 4.5981 8.27 2 1.25 -1.25 0.25 1.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.56 -0.56 -0.7249 -0.7249 -0.7249 -0.7249 1.56 -1.56 -0.06 -0.06 5 5 6 7 1 2 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 113 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000000000200080080100002000000000000000001400000011016000000004000052000010000C220000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4S)-1,3,4,5-tetrahydroxypentan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4S)-1,3,4,5-tetrahydroxy-2-pentanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4S)-1,3,4,5-tetrahydroxypentan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4S)-1,3,4,5-tetrakis(oxidanyl)pentan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,4S)-1,3,4,5-tetrahydroxypentan-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZAQJHHRNXZUBTE-WVZVXSGGSA-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 2011.09.13 150.052823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H10O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 150.1299 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(C(=O)CO)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C([C@@H]([C@H](C(=O)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 98 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 150.052823 10 2 2 0 0 0 0 0 1 5