65047 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 47 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 28 29 30 30 30 31 31 31 8 15 13 14 15 25 28 26 29 28 29 9 10 11 12 16 13 17 14 18 15 19 20 21 24 32 22 33 23 34 27 35 25 36 26 37 25 38 26 39 27 40 41 30 31 42 43 44 45 46 47 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 47 6.4532 7.2622 6.1744 10.7923 3.732 9.9205 2.8602 7.2622 8.0712 8.1282 6.3961 7.7622 8.1282 6.3961 6.7622 9.0667 9.0221 5.5022 7.963 9.0221 5.5022 9.9282 4.5961 9.4358 9.9282 4.5961 8.8064 10.7884 2.8641 11.6525 2 9.5002 9.015 5.5094 7.5078 9.015 5.5094 10.4639 4.0604 10.0463 8.9974 11.9646 12.1883 11.3405 2.3121 1.4643 1.6879 -0.9533 1.6345 -2.7134 1.6586 1.6586 3.1553 0.162 -0.3655 -0.9533 0.1345 0.1345 -1.9044 1.1345 1.1345 -1.9044 -1.2599 -0.4002 -0.4002 -2.9264 1.6692 1.6692 0.1137 0.1137 -2.371 1.1553 1.1553 -3.162 2.6586 1.162 3.162 1.6653 -0.8167 -1.0201 -1.0201 -3.3474 2.2891 2.2891 -0.1984 -0.1984 -2.4794 -3.7518 2.6262 3.474 3.6977 2.2011 1.9774 1.1296 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 13 14 16 17 18 19 20 21 22 23 24 12 16 13 17 14 18 19 20 21 24 22 23 27 25 26 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 708 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07838000000000000000000000000000001200000003460C1000000000048915000001A00000000000C44809800320E80000400880220D208000208002420000888010608C80C273284351A823B20A5C01508A9878AE8FC8EA0000008001800004000001000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6'-acetoxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3'-yl) acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid (6'-acetyloxy-3-oxo-3'-spiro[isobenzofuran-1,9'-xanthene]yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6'-acetyloxy-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl) ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid (6'-acetoxy-3-keto-spiro[phthalan-1,9'-xanthene]-3'-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H16O7/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24/h3-12H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CHADEQDQBURGHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.08960285 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H16O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC=CC=C5C(=O)O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC=CC=C5C(=O)O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.08960285 31 0 0 0 0 0 0 0 1 -1