454895 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 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 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 18 18 19 19 21 21 22 22 22 7 11 9 12 16 21 17 21 20 22 7 8 9 23 10 24 11 13 25 26 12 15 14 18 16 27 17 28 19 29 17 20 30 20 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 6 7 8 9 23 3 1 7 1 6 10 24 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 36 6.2719 6.4811 2.2123 2.8914 10.0112 5.6151 6.4811 4.878 5.6151 7.3471 5.2832 7.3471 3.8499 4.6882 8.241 3.2356 3.6576 8.241 9.1471 9.1471 2 10.8792 5.0483 6.9822 5.403 5.0045 3.6038 4.9474 8.2339 8.2339 9.6828 1.4101 1.7482 10.5712 11.4173 11.1871 -0.7339 2.2379 -0.7507 -2.2725 2.262 0.7379 0.2379 0.0708 1.7379 0.7379 -0.837 1.7379 0.194 -1.6845 0.2032 -0.6395 -1.5851 2.2725 0.7171 1.7587 -1.7579 1.7654 0.9893 -0.1272 2.3205 1.6302 0.7631 -2.2477 -0.4167 2.8925 0.405 -1.567 -2.3244 1.2272 1.4574 2.3035 3 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 8 8 10 10 11 12 13 14 15 16 18 19 9 1 11 13 12 15 14 18 16 17 19 17 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 429 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0783800000000000000000000000000000122400000346080000000000048914000001A00000000000D14A09803320E800004008002204200000208002020000888000688881D272284311AA23822A5C0150EA807C0E0FC0EA1000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]eicosa-2,4(8),9,13(18),14,16-hexaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosa-2,4(8),9,13(18),14,16-hexaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]eicosa-2,4(8),9,13(18),14,16-hexaene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YLZYAUCOYZKLMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.08412354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.08412354 22 2 0 2 0 0 0 0 1 -1