51683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 6 25 7 26 8 27 5 9 10 6 7 13 8 14 11 15 9 16 17 18 12 19 20 12 21 22 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 7 13 1 1 6 1 5 8 14 1 1 7 2 5 11 15 1 1 8 3 6 9 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 24 25 26 27 4.9889 2.866 6.2619 3.732 3.732 4.6783 2.866 5.2619 4.6783 2.866 2 2 3.822 5.2908 3.403 5.5436 4.4272 5.2156 2.4675 3.2646 1.788 1.3894 1.3894 1.788 5.5956 2.3291 6.5719 1.1002 1.345 -0.655 -1.155 -0.155 0.1497 0.345 -0.655 -1.4597 -1.655 -0.155 -1.155 0.6902 0.2459 0.655 -0.1027 -2.0266 -1.769 -2.13 -2.13 0.4276 -0.2627 -1.0473 -1.7376 1.2281 1.655 -1.1919 5 6 5 6 5 6 7 8 13 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 176 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07230000000000000000000000000000001600000002C0000000000000058000000001E0000080000083CE18006000003000200000000000000000000000000000000080000031002008000044000070000910001F0D0A20000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</I>,8<I>R</I>,8<I>a</I><I>R</I>)-1,2,3,5,6,7,8,8<I>a</I>-octahydroindolizine-1,2,8-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,8R,8aR)-indolizidine-1,2,8-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FXUAIOOAOAVCGD-WCTZXXKLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 173.10519334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H15NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 173.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(C2C(C(CN2C1)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 173.10519334 12 4 4 0 0 0 0 0 1 -1