70542201 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 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 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 5 6 6 7 8 9 9 9 10 10 10 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 12 23 13 36 16 38 15 26 44 27 45 26 27 11 13 15 11 12 16 28 14 14 29 17 30 31 18 19 20 32 21 33 22 34 22 35 37 39 40 41 25 26 42 27 43 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 24 26 42 25 27 43 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 2.269 0.5369 4.001 1.403 0.5369 4.8671 1.403 4.001 2.269 3.135 3.135 2.269 1.403 1.403 2.269 4.001 3.135 3.135 4.001 4.001 4.8671 4.8671 1.403 2.269 3.135 1.403 4.001 3.672 0.866 4.6116 4.2131 2.5981 4.001 4.001 5.404 0 5.404 4.538 1.093 0.866 1.713 2.269 3.135 0 5.404 1.0369 4.0369 1.0369 5.5369 11.1569 10.6569 9.6569 12.1569 4.0369 2.5369 3.5369 2.0369 3.5369 2.5369 5.0369 2.0369 5.5369 6.5369 5.0369 7.0369 5.5369 6.5369 0.5369 11.1569 10.6569 10.6569 11.1569 3.8469 2.2269 1.9293 2.6196 6.8469 4.4169 7.6569 5.2269 3.7269 6.8469 0.7269 1.0739 0.2269 0 11.7769 10.0369 10.8469 10.9669 8 8 8 8 8 8 8 8 8 8 8 8 1 9 9 10 10 12 13 17 17 18 19 20 21 24 11 13 11 12 14 14 18 19 20 21 22 22 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 418 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420000888010608C80C373686351A80716025E01508B98788ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxy-phenyl]-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-enedioic acid;[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-enedioic acid;[5-(hydroxymethyl)-4-methoxy-2-oxidanyl-phenyl]-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 but-2-enedioic acid;(2-hydroxy-4-methoxy-5-methylol-phenyl)-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14O4.C4H4O4/c1-19-14-8-13(17)12(7-11(14)9-16)15(18)10-5-3-2-4-6-10;5-3(6)1-2-4(7)8/h2-8,16-17H,9H2,1H3;1-2H,(H,5,6)(H,7,8) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GLWYVWIQCGDHGS-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.10016753 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1CO)C(=O)C2=CC=CC=C2)O.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1CO)C(=O)C2=CC=CC=C2)O.C(=CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.10016753 27 0 0 0 1 0 1 0 2 -1