70629215 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 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 2 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 11 15 12 16 15 16 27 45 28 46 27 28 10 11 29 30 12 31 32 33 34 35 36 15 17 19 16 18 20 18 37 38 20 39 40 22 23 27 24 28 25 41 26 42 26 43 44 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 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 3.2704 3.2704 1.7791 1.7791 4.4446 0.9805 2.7125 1.8465 4.8389 4.8389 4.2533 4.2533 1.403 1.403 2.2063 2.2063 2.269 2.269 0.5369 0.5369 3.5786 2.7125 4.4446 2.7125 4.4446 3.5786 3.5786 1.8465 5.4251 4.2444 5.221 4.2444 4.8551 3.8499 4.3084 3.8499 2.8059 2.8059 0 0 4.9815 2.1756 4.9815 3.5786 4.4446 0.4435 11.2914 7.5268 12.0305 6.7877 4.12 2.12 4.12 3.62 9.9476 8.8707 10.8514 7.9669 10.4091 8.4091 11.1263 7.6919 9.9091 8.9091 9.9091 8.9091 2.62 2.12 2.12 1.12 1.12 0.62 3.62 2.62 9.7455 9.7718 8.3824 9.0464 11.0005 10.3805 7.3493 8.4377 10.2191 8.5991 10.2191 8.5991 2.43 0.81 0.81 0 4.74 2.43 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 17 19 21 21 22 23 24 25 17 19 18 20 18 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C00A09802300880000600880220D208000200002400000888010008C808263280351882710024C00108B987CBC8B08EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,8-dioxabicyclo[8.2.2]tetradeca-1(12),10,13-triene-2,9-dione;phthalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,8-dioxabicyclo[8.2.2]tetradeca-1(12),10,13-triene-2,9-dione;phthalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,8-dioxabicyclo[8.2.2]tetradeca-1(12),10,13-triene-2,9-dione;phthalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,8-dioxabicyclo[8.2.2]tetradeca-1(12),10,13-triene-2,9-dione;phthalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,8-dioxabicyclo[8.2.2]tetradeca-1(12),10,13-triene-2,9-dione;phthalic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,8-dioxabicyclo[8.2.2]tetradeca-1(12),10,13-triene-2,9-quinone;phthalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12O4.C8H6O4/c13-11-9-3-5-10(6-4-9)12(14)16-8-2-1-7-15-11;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-6H,1-2,7-8H2;1-4H,(H,9,10)(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KMXSZSYNRNKSID-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.10016753 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCOC(=O)C2=CC=C(C=C2)C(=O)OC1.C1=CC=C(C(=C1)C(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCOC(=O)C2=CC=C(C=C2)C(=O)OC1.C1=CC=C(C(=C1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.10016753 28 0 0 0 0 0 0 0 2 -1