70680605 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 4 5 6 6 6 6 7 7 9 9 9 10 7 17 8 20 8 19 8 18 10 7 8 9 11 10 12 13 14 15 16 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 7 9 8 11 2 1 7 1 10 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 5.135 2.5369 2.903 3.903 6.8671 4.269 5.135 3.403 4.269 6.001 4.8059 5.672 4.889 4.269 3.649 6.001 5.672 3.593 2.283 2 -1.0485 -0.5485 0.8175 -0.9145 -0.0485 0.4515 -0.0485 -0.0485 1.4515 0.4515 0.7615 -0.3585 1.4515 2.0715 1.4515 1.0715 -1.3585 -1.4515 0.8175 -0.2385 6 6 6 7 9 1 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 116 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020208000002000800081080020000000000000000014000000010100000000040000500000000000200000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R)-2,4,4,4-tetrahydroxy-3-methyl-butanal IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R)-2,4,4,4-tetrahydroxy-3-methylbutanal IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R)-2,4,4,4-tetrahydroxy-3-methylbutanal IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R)-3-methyl-2,4,4,4-tetrakis(oxidanyl)butanal IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3R)-2,4,4,4-tetrahydroxy-3-methyl-butyraldehyde InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C5H10O5/c1-3(4(7)2-6)5(8,9)10/h2-4,7-10H,1H3/t3-,4+/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 FLCOIFDGFWHSAN-DMTCNVIQSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 150.052823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C5H10O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 150.1299 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C(C=O)O)C(O)(O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@H]([C@H](C=O)O)C(O)(O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 98 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 150.052823 10 2 2 0 0 0 0 0 1 4