5460177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 5 14 6 15 7 8 16 6 7 9 10 11 8 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 1 7 6 9 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.269 2.5369 5.135 6.8671 4.269 3.403 5.135 6.001 4.8059 3.8015 3.0044 5.6025 6.3996 3.732 2 7.404 -1.095 -0.095 1.405 0.405 -0.095 0.405 0.405 -0.095 -0.405 0.8799 0.8799 -0.5699 -0.5699 -1.405 0.215 0.095 6 5 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020000000002000800801000020000000000000000014000000110040000000040000520000100004000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-1,3,4-trihydroxybutan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-1,3,4-trihydroxy-2-butanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>)-1,3,4-trihydroxybutan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-1,3,4-trihydroxybutan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-1,3,4-tris(oxidanyl)butan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R)-1,3,4-trihydroxybutan-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQPHVQVXLPRNCX-GSVOUGTGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.04225873 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H8O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H](C(=O)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.04225873 8 1 1 0 0 0 0 0 1 -1