11829487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 5 21 6 22 7 23 5 7 8 10 6 11 9 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 8 10 1 1 5 1 6 4 11 2 1 6 2 9 5 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 21 22 23 4.269 2.5369 6.8671 5.135 4.269 3.403 6.001 5.135 3.403 5.672 4.8059 3.403 5.6025 6.3996 5.755 5.135 4.515 4.023 3.403 2.783 3.732 2 7.404 -1.095 -0.095 0.405 0.405 -0.095 0.405 -0.095 1.405 1.405 0.715 -0.405 -0.215 -0.5699 -0.5699 1.405 2.025 1.405 1.405 2.025 1.405 -1.405 0.215 0.095 6 5 5 4 5 6 8 1 2 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A08002020000000200000000000000000000000000000000000000011002000000004000050000010000C000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4S)-2-methylpentane-1,3,4-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4S)-2-methylpentane-1,3,4-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>R</I>,4<I>S</I>)-2-methylpentane-1,3,4-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4S)-2-methylpentane-1,3,4-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4S)-2-methylpentane-1,3,4-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4S)-2-methylpentane-1,3,4-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H14O3/c1-4(3-7)6(9)5(2)8/h4-9H,3H2,1-2H3/t4-,5+,6-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HZKLSFQRAUQGQN-NGJCXOISSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CO)C(C(C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H](CO)[C@H]([C@H](C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 134.094294304 9 3 3 0 0 0 0 0 1 -1