54676535 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 48 49 50 51 52 53 54 55 56 57 58 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 23 23 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 7 8 11 22 14 25 19 44 22 32 58 13 17 18 9 10 11 15 14 16 12 14 19 15 33 34 21 35 36 37 38 39 40 41 42 20 22 23 24 43 26 27 28 29 45 46 47 30 48 31 49 50 51 52 53 54 55 32 56 32 57 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 48 49 50 51 52 53 54 55 56 57 58 10.4366 6.9006 8.6605 6.9121 5.1304 2.5381 10.4446 9.5266 8.6605 9.5266 7.7945 7.7945 9.5425 8.6605 8.6445 10.3926 10.9479 11.4446 6.9006 5.9945 10.3926 5.9945 5.1304 11.2586 9.5266 4.2625 5.1343 11.2586 12.1246 3.3984 4.2702 3.4022 9.5401 8.104 11.0032 10.6046 11.4837 11.26 10.4122 11.4422 12.0646 11.447 9.8556 6.3788 9.2166 10.0635 9.8366 4.2601 5.6724 10.6386 11.2586 11.8786 12.4346 12.6616 11.8146 2.8602 4.2726 2 1.3006 1.3284 -1.7063 -1.7409 1.3179 -2.2404 2.3422 0.7937 1.2937 -0.2063 0.7937 -0.2063 2.863 -0.7063 2.3352 -0.7063 3.2063 2.3383 -0.7409 -0.2271 -1.7063 0.8145 -0.7304 -2.2063 -2.2063 -0.2338 -1.7304 -3.2063 -1.7063 -0.7371 -2.2338 -1.7371 3.483 2.639 -0.8139 -0.1237 2.8942 3.742 3.5183 1.7183 2.3359 2.9583 -2.0163 -2.057 -2.7432 -2.5163 -1.6693 0.3862 -2.0383 -3.2063 -3.8263 -3.2063 -2.2432 -1.3963 -1.1693 -0.4292 -2.8537 -1.9325 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 10 11 12 12 19 20 23 23 26 27 30 31 11 22 9 10 11 14 12 14 19 20 22 26 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 812 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 2 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 00000371E0783800000000000000000000000000000000000000306081000000000000814000001A00000800000C44809802320E80000600880220D208000208002020000888010608C80C273286351A827A20A5C01508B90788E8EC8E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-pyrano[2,3-h][1]benzopyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxidanyl-pyrano[2,3-h]chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AAKJUGSASOCUFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.17293854 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC1=C2C(=C3C(=C1OC)C(=C(C(=O)O3)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.17293854 32 0 0 0 0 0 0 0 1 -1