14403 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 21 23 23 23 9 12 9 21 10 22 17 23 20 22 8 9 15 24 10 12 25 11 13 17 19 14 16 18 26 27 21 28 20 22 19 20 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 15 24 3 1 9 1 2 7 25 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 3.5229 2 5.3191 7.0672 8.4252 6.2133 3.5229 4.4691 2.9393 5.3351 6.2012 4.4691 7.1112 8.0943 2.9393 7.1192 6.2012 8.7087 5.3351 8.1072 2 6.2171 7.0672 3.8858 2.5742 7.8389 8.6293 3.1294 9.1663 9.1727 5.3351 1.4981 6.4472 7.0672 7.6872 -1.5894 -0.4776 1.2569 -1.7846 2.5217 2.7846 0.0201 -0.2846 -0.7846 0.2154 -0.2846 -1.2846 0.2222 -0.1028 0.8176 1.2638 -1.2846 0.7307 -1.7846 1.5736 0.5106 1.7846 -2.7846 0.5228 -1.2857 -0.6677 -0.4161 1.4077 0.3125 1.1419 -2.4046 0.8746 -2.7846 -3.4046 -2.7846 8 8 3 8 8 3 8 8 8 8 8 8 8 3 3 7 8 8 9 10 11 11 12 13 16 17 10 22 15 10 12 1 11 13 17 19 16 22 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 650 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 0 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 00000371C0783800000000000000000000000000000122040000304000000000100048810000001A00000000000D04B09803320E800004008802A0D208000208002020000888010608C81C27368C311AA23A20A5E0150CA907C8E8FC8EA0000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0<SUP>2,9</SUP>.0<SUP>3,7</SUP>.0<SUP>13,17</SUP>]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OQIQSTLJSLGHID-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.06338810 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H12O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 312.06338810 23 2 0 2 0 0 0 0 1 -1