167792 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 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 13 2 1 8 2 10 7 14 2 1 9 3 7 11 15 1 1 10 4 12 8 16 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 5.135 6.001 4.269 6.8671 2.5369 8.5991 5.135 6.001 4.269 6.8671 3.403 7.7331 5.672 6.538 4.8059 6.3301 3.0044 3.8015 4.5981 6.538 7.7331 3.732 7.404 2 -1.25 1.25 1.25 -1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.56 0.56 0.56 -0.56 -0.7249 -0.7249 -1.56 1.56 0.87 1.56 -1.56 -0.06 5 5 5 6 7 8 9 10 1 2 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002000000000200080008108002000000000000000001400000011016000000004000052000010001CA6C044000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2,3,4,5,6-pentahydroxyhexanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GZCGUPFRVQAUEE-FSIIMWSLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.06338810 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C(C(C=O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.06338810 12 4 4 0 0 0 0 0 1 -1