27525 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 28 17 17 17 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 17 12 13 10 15 13 15 11 26 14 27 16 28 11 13 18 12 19 14 20 21 16 22 17 23 24 25 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 1 10 5 13 11 18 2 1 11 7 12 10 19 2 1 12 4 11 14 20 1 1 13 4 6 10 21 3 1 14 8 12 16 22 3 1 15 5 17 6 23 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 25 26 27 28 8.8787 9.8787 8.8787 5.3978 7.2951 7.2951 5.0888 3.31 2.31 6.3488 5.3978 4.81 6.3488 3.81 7.8787 3.31 8.8787 6.35 4.7854 4.5285 6.3496 3.19 8.1604 3.2023 3.8926 5.5036 2.69 2 0.5911 -0.4089 -1.4089 -1.218 0.3958 -1.2137 1.3511 0.4571 -1.275 0.0911 0.4001 -0.4089 -0.9089 -0.4089 -0.4089 -1.275 -0.4089 0.9411 0.4971 -0.9614 -1.5289 -0.4089 -0.9612 -1.8855 -1.487 1.8119 0.4571 -1.8119 6 6 6 3 3 5 10 11 12 13 14 15 18 7 14 4 8 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 285 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800060000000000000000000000000122400000000000000000120000000000001A02000800000816B08083000800000600000000000000000000000000000000000100111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>R</I>,5<I>R</I>,6<I>S</I>,6<I>a</I><I>R</I>)-6-hydroxy-2-(trichloromethyl)-3<I>a</I>,5,6,6<I>a</I>-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R,6S,6aR)-6-oxidanyl-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2?,3-,4+,5+,6?,7+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OJYGBLRPYBAHRT-OPKHMCHVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.962121 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H11Cl3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 309.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C([C@@H]1[C@@H]([C@@H]2C(O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.962121 17 6 4 2 0 0 0 0 1 -1