44152278 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 8 9 10 10 11 12 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 35 37 37 24 25 26 30 27 31 24 25 28 32 29 33 26 27 36 73 36 13 16 24 38 17 25 39 15 20 26 40 21 27 41 18 42 43 19 44 45 19 46 47 48 49 22 50 51 23 52 53 23 54 55 56 57 30 32 58 31 33 59 60 61 62 63 64 65 66 67 35 36 37 68 69 70 71 72 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 13 16 24 38 3 1 13 12 17 25 39 3 1 14 15 20 26 40 3 1 15 14 21 27 41 3 1 28 6 30 32 58 3 1 29 7 31 33 59 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 12.2207 8.9854 12.4495 11.9477 11.9477 6.7533 13.8155 9.8514 10.7174 0.5369 1.403 10.6908 10.6908 10.7174 11.5835 9.8248 9.8248 8.9588 8.9588 10.7174 12.4495 11.5835 12.4495 11.6371 11.6371 9.8514 11.5835 7.2533 13.3155 8.1194 12.4495 6.2533 14.3155 2.269 3.135 1.403 2.269 10.7564 10.7564 10.7174 12.1204 9.4263 10.2233 10.2233 9.4263 8.3482 8.7467 8.7467 8.3482 10.1069 10.5054 13.0601 12.6615 11.1849 11.982 12.6615 13.0601 7.6918 12.8771 8.5179 7.7208 12.2374 11.8389 6.1457 5.6707 14.4232 14.8981 2.825 3.672 3.445 2.8059 1.732 0 10.095 1.975 3.975 8.3398 11.8503 1.1089 6.341 3.475 3.975 6.0201 4.5201 9.595 10.595 1.975 2.475 9.095 11.095 9.595 10.595 0.9749 1.975 0.4749 0.9749 9.2903 10.8997 2.475 3.475 1.975 5.475 2.475 4.975 1.975 5.475 6.0201 5.5201 5.5201 7.0201 8.9785 11.2115 2.595 2.7849 8.6201 8.6201 11.57 11.57 9.7027 9.0124 11.1776 10.4873 1.0826 0.3923 1.8673 2.5576 0 0 0.3923 1.0826 1.5365 5.9134 2.9499 2.9499 5.5576 4.8673 2.5855 1.7629 4.8644 5.687 4.9832 5.2101 6.0571 7.3301 7.3301 5.7101 3 3 3 3 3 3 12 13 14 15 28 29 16 17 26 27 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 617 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C00000000000000000000001224000120000000306000000000000048000000001A00000800000D14A08002020800000600880200D20800000000000000000001000040010412000100024000050000021081CBC8A08E80000000000000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-dione;bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;2-methylprop-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-dione;cyclohexane-1,2-dicarboxylic acid bis(2-oxiranylmethyl) ester;2-methyl-2-propenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3<I>a</I>,4,5,6,7,7<I>a</I>-hexahydro-2-benzofuran-1,3-dione;bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;2-methylprop-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;2-methylprop-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;2-methylprop-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-quinone;cyclohexane-1,2-dicarboxylic acid diglycidyl ester;methacrylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H20O6.C8H10O3.C4H6O2/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10;9-7-5-3-1-2-4-6(5)8(10)11-7;1-3(2)4(5)6/h9-12H,1-8H2;5-6H,1-4H2;1H2,2H3,(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ARCJHQJNGYGJOE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.22576196 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H36O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)O.C1CCC2C(C1)C(=O)OC2=O.C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)O.C1CCC2C(C1)C(=O)OC2=O.C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.22576196 37 6 0 6 0 0 0 0 3 3