5281220 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 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 2 2 3 4 4 5 5 6 6 7 7 7 8 9 9 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 8 9 11 28 10 16 29 19 30 21 31 8 10 11 13 10 12 15 14 22 16 23 17 18 16 24 19 25 20 26 21 21 27 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 9 1 10 12 14 22 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 6.0812 4.269 6.3919 2.5369 7.6648 9.6648 5.135 5.135 6.6648 6.0812 4.269 7.6648 4.269 8.1648 3.403 3.403 7.6648 9.1648 8.1648 9.6648 9.1648 7.9748 4.269 2.866 7.0448 9.4748 10.2848 3.732 2 7.9748 10.2848 0.0408 2.8455 2.6008 -0.1545 -2.6186 -2.6186 1.3455 0.3455 0.8455 1.6502 1.8455 0.8455 -0.1545 -0.0205 1.3455 0.3455 -0.8865 -0.0205 -1.7526 -0.8865 -1.7526 1.3824 -0.7745 1.6555 -0.8865 0.5164 -0.8865 3.1555 0.1555 -3.1555 -2.6186 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 11 13 14 14 15 17 18 19 20 8 11 13 15 16 17 18 16 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 447 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000120000000306000000000000048014000001A00000800000C048098003006800006008802A05200020208002420000888014688C80D273686351E827961A5E01509B987C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-3-benzofuranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>Z</I>)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[[3,4-bis(oxidanyl)phenyl]methylidene]-4,6-bis(oxidanyl)-1-benzofuran-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-(3,4-dihydroxybenzylidene)-4,6-dihydroxy-coumaran-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WBEFUVAYFSOUEA-PQMHYQBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.04773803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.04773803 21 0 0 0 1 1 0 0 1 -1