22741571 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 16 17 17 17 18 18 19 19 20 20 21 21 14 18 15 19 16 20 17 21 14 15 8 9 14 22 10 13 23 11 15 24 12 25 26 12 27 28 29 30 31 32 33 18 20 34 19 21 35 36 37 38 39 40 41 42 43 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 7 8 9 14 22 3 1 8 7 10 13 23 3 1 9 7 11 15 24 3 1 16 3 18 20 34 3 1 17 4 19 21 35 3 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8.1962 4.732 10.0622 2.5 6.4641 5.5981 7.3301 8.1962 6.4641 8.1962 6.4641 7.3301 9.0622 7.3301 5.5981 9.0622 3 8.1962 3.866 9.5622 2 7.8671 8.7331 6.4641 8.4082 8.8067 5.8535 6.252 6.9316 7.7287 9.3722 9.5991 8.7522 9.2226 3.4384 7.9841 7.5856 4.2646 3.4675 10.0371 9.0872 1.8923 1.4174 0.567 -1.433 2.067 -2.299 0.567 0.067 -0.933 -1.433 -1.433 -2.433 -2.433 -2.933 -0.933 0.067 -0.933 2.067 -1.433 1.567 -0.933 2.933 -1.433 -0.623 -1.743 -0.813 -3.0156 -2.3253 -2.3253 -3.0156 -3.408 -3.408 -1.47 -0.623 -0.3961 1.4681 -1.8714 2.1496 1.4593 -0.4581 -0.4581 3.3315 3.3315 -0.8224 -1.6451 3 3 3 3 3 7 8 9 16 17 14 13 15 18 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 409 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703800000000000000000000001224000000000000300000000000000000000000001A00000000000D14A08002020800000400080000900800000000000000000001000000010012000000020000050000020001CBC8E08E80000000000000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(oxiran-2-ylmethyl) 3-methylcyclohexane-1,2-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methylcyclohexane-1,2-dicarboxylic acid bis(2-oxiranylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(oxiran-2-ylmethyl) 3-methylcyclohexane-1,2-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(oxiran-2-ylmethyl) 3-methylcyclohexane-1,2-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(oxiran-2-ylmethyl) 3-methylcyclohexane-1,2-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methylcyclohexane-1,2-dicarboxylic acid diglycidyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H22O6/c1-9-3-2-4-12(14(16)20-7-10-5-18-10)13(9)15(17)21-8-11-6-19-11/h9-13H,2-8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPHKNOWSJUHYSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCC(C1C(=O)OCC2CO2)C(=O)OCC3CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCC(C1C(=O)OCC2CO2)C(=O)OCC3CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.14163842 21 5 0 5 0 0 0 0 1 -1