168798 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 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 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 4 5 5 6 7 8 9 10 10 11 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 25 25 26 26 27 27 28 13 42 14 43 29 30 23 55 24 56 23 24 29 30 31 57 31 13 14 15 16 32 33 34 35 36 37 38 39 40 41 18 19 44 45 20 46 47 23 48 49 24 50 51 22 25 29 27 30 26 52 28 31 28 53 54 1 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 2 1 1 1 2 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 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 1.836 5.3001 6.3335 0.5369 6.5991 1.403 5.7331 6.0605 6.0605 1.3395 2.2056 3.568 2.702 4.434 3.068 4.068 3.135 4.001 2.269 4.8671 4.8036 4.8036 1.403 5.7331 3.9376 3.0716 3.9376 3.0716 5.7498 5.7498 2.2056 2.3035 3.1005 4.8326 4.0355 3.605 2.758 2.5311 3.5311 4.378 4.605 1.299 5.837 2.7365 3.5335 4.3996 3.6025 2.6675 1.8705 4.4685 5.2656 3.9376 3.9376 2.5346 0 7.136 0.8026 1.403 1.403 11.058 6.3043 5.8043 4.8043 7.3043 12.8133 9.3028 11.558 13.058 1.403 0.903 1.903 2.269 0.5369 5.8043 6.3043 6.3043 5.8043 11.558 10.558 5.8043 6.3043 12.058 11.558 10.058 10.558 11.8628 10.2533 12.058 0.428 0.428 2.3779 2.3779 2.579 2.8059 1.959 0.2269 0 0.8469 1.093 1.713 5.3294 5.3294 6.7793 6.7793 6.7793 6.7793 5.3294 5.3294 12.678 9.438 10.248 5.9943 6.1143 11.868 8 8 8 8 8 8 21 21 22 25 26 27 22 25 27 26 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000120000000300000000000000048010000001A00000800000E00A09802320880000600880220D208000200002400000888010008C808363280351882710025C00108B9878BEEF88EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 adipic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxoisobenzofuran-5-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropane-1,3-diol;1,3-dioxo-5-isobenzofurancarboxylic acid;hexanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(oxidanylidene)-2-benzofuran-5-carboxylic acid;2,2-dimethylpropane-1,3-diol;hexanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 adipic acid;2,2-dimethylpropane-1,3-diol;trimellitic anhydride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H4O5.C6H10O4.C5H12O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7/h1-3H,(H,10,11);1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DFWYGRJGKCRVOW-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.14751164 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H26O11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CO)CO.C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O.C(CCC(=O)O)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CO)CO.C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O.C(CCC(=O)O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 196 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.14751164 31 0 0 0 0 0 0 0 3 1