441437 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 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 6 6 7 7 8 8 9 9 10 10 11 11 6 19 7 20 8 21 9 22 10 23 7 8 12 10 13 9 14 11 15 11 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 10 6 13 2 1 8 3 9 6 14 2 1 9 4 8 11 15 1 1 10 5 7 11 16 1 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 6.001 2.5369 2.5369 6.001 4.269 5.135 3.403 3.403 5.135 4.269 4.8059 5.672 3.403 3.403 5.135 3.8705 4.6675 4.8059 6.538 2 2.5369 6.001 1.655 0.655 0.655 -1.345 -1.345 0.655 0.155 0.155 -0.845 -0.845 -1.345 0.965 -0.155 0.775 -1.465 -1.465 -1.82 -1.82 1.965 0.345 0.345 -1.965 -1.965 5 6 5 6 7 8 9 10 2 3 4 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000300000000000000000000000001A00000800000814A08002000000000200000000000000000000000000000000000000011002000000004000050000010001C060040000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,2<I>S</I>,4<I>S</I>,5<I>R</I>)-cyclohexane-1,2,3,4,5-pentol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IMPKVMRTXBRHRB-MBMOQRBOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 164.06847348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 164.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(C(C(C1O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 164.06847348 11 4 4 0 0 0 0 0 1 -1