6439493 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 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 6 7 7 8 9 9 10 10 11 13 13 14 14 15 16 16 17 17 18 19 19 8 12 11 28 12 18 29 20 30 7 8 10 11 12 9 13 21 14 22 15 16 17 15 23 24 18 25 19 26 20 20 27 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 1 1 8 1 6 9 13 21 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 5.2619 2.866 4.9889 7.5673 8.903 3.732 3.732 4.6783 4.9889 2.866 2.866 4.6783 5.9674 2 2 6.2781 6.6353 7.2566 7.6138 7.9244 4.5749 2.866 1.4631 1.4631 5.864 6.4427 8.0279 2.3291 7.1532 9.317 1.1101 3.1101 2.8654 -2.9586 -1.47 0.6101 1.6101 0.3054 -0.6452 0.1101 2.1101 1.9148 -0.8514 0.6101 1.6101 -1.8019 -0.1071 -2.0081 -0.3133 -1.2638 -1.1066 -0.5099 0.3001 1.9201 -2.2634 0.4823 0.1482 3.4201 -3.4201 -1.0086 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 10 11 13 13 14 16 17 18 19 7 10 11 14 15 16 17 15 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 419 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000120000000306000000000000048014000001A00000800000C04809800300E80000600880220D208000208002420000888010688C809273682351A82714125E01109B907CAC8B08EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-3-[(3,4-dihydroxyphenyl)methylene]-7-hydroxy-isobenzofuran-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-1-isobenzofuranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>Z</I>)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-2-benzofuran-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-2-benzofuran-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-3-[[3,4-bis(oxidanyl)phenyl]methylidene]-7-oxidanyl-2-benzofuran-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3Z)-3-(3,4-dihydroxybenzylidene)-7-hydroxy-phthalide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H/b13-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CFXQRFYFWXTZOJ-QPEQYQDCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)O)C(=O)OC2=CC3=CC(=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC\2=C(C(=C1)O)C(=O)O/C2=C\C3=CC(=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.05282342 20 0 0 0 1 1 0 0 1 -1