5281257 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 8 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 7 7 7 8 9 9 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 20 22 22 22 8 9 11 22 10 14 29 19 33 21 34 8 10 12 11 10 13 14 16 23 15 24 16 17 18 25 19 26 20 27 21 21 28 30 31 32 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 9 1 10 13 15 24 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 6.0812 4.269 6.3919 2.5369 7.6648 9.6648 5.135 5.135 6.6648 6.0812 4.269 4.269 7.6648 3.403 8.1648 3.403 7.6648 9.1648 8.1648 9.6648 9.1648 3.403 4.269 7.9748 2.866 7.0448 9.4748 10.2848 2 3.093 2.866 3.713 7.9748 10.2848 0.3182 -0.8771 2.8781 0.1229 -2.3412 -2.3412 1.6229 0.6229 1.1229 1.9276 0.1229 2.1229 1.1229 0.6229 0.2569 1.6229 -0.6092 0.2569 -1.4752 -0.6092 -1.4752 -1.3771 2.7429 1.6598 1.9329 -0.6092 0.7938 -0.6092 0.4329 -0.8402 -1.6871 -1.914 -2.8781 -2.3412 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 11 12 14 15 15 17 18 19 20 8 12 11 14 16 16 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 462 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 3 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 00000371C0783800000000000000000000000000000120000000306000000000000048014000001A00000800000C048098023206800006008802A05200020208002420000888014688C80D273686351E827963A5E0150BB9878AECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-7-methoxy-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]-6-hydroxy-7-methoxy-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]-6-hydroxy-7-methoxy-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]-6-hydroxy-7-methoxy-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]-7-methoxy-6-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)-6-hydroxy-7-methoxy-coumaran-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PFRGTMTYWMVLMU-QPEQYQDCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.06338810 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.06338810 22 0 0 0 1 1 0 0 1 -1