5281728 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 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 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 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 23 24 24 25 25 26 28 28 29 29 30 30 31 31 32 32 33 33 8 10 18 48 22 49 23 50 27 51 34 56 8 9 11 35 12 36 10 13 14 15 16 19 20 17 21 18 37 23 38 22 39 18 40 24 41 25 42 28 43 26 26 27 44 27 45 46 29 47 30 31 32 52 33 53 34 54 34 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 8 9 11 35 1 1 8 1 12 7 36 2 1 21 13 43 28 47 29 2 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 5.5443 2 4.8299 8.1226 10.1279 2.866 5.5443 6.1279 4.5981 4.5981 5.855 7.1279 3.732 3.732 6.8335 5.1871 2.866 2.866 7.6279 7.6279 3.732 5.4978 7.1441 8.6279 8.6279 6.4763 9.1279 2.866 2.866 2 3.732 2 3.732 2.866 6.1568 6.4096 3.732 7.2475 4.5804 2.3291 7.3179 7.3179 4.269 8.9379 8.9379 6.6689 2.3291 2 5.0225 8.3152 10.4379 1.4631 4.269 1.4631 4.269 2.3291 -3.3997 -3.595 1.5994 0.5232 -2.595 3.905 -1.7903 -2.595 -2.095 -3.095 -0.8397 -2.595 -1.595 -3.595 -0.6335 -0.0954 -2.095 -3.095 -1.729 -3.461 -0.595 0.8551 0.317 -1.729 -3.461 1.0613 -2.595 -0.095 0.905 1.405 1.405 2.405 2.405 2.905 -1.6941 -3.1473 -4.215 -1.095 -0.2233 -1.785 -1.192 -3.998 -0.285 -1.192 -3.998 1.6506 -0.405 -4.215 2.1887 1.1125 -3.1319 1.095 1.095 2.715 2.715 4.215 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 9 10 11 11 12 12 13 14 15 16 17 19 20 22 23 24 25 29 29 30 31 32 33 11 12 10 13 14 15 16 19 20 17 18 23 22 18 24 25 26 26 27 27 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 672 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 5 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 00000371E07838000000000000000000000000000001200000003060C1800000000048015400001A00000800000D14A098023006800006008002204200000208002020000888000608880C272286311A827820A5C01508B80780E0FC0EA0000108001800004000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2<I>R</I>,3<I>R</I>)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R,3R)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-oxidanyl-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)vinyl]coumaran-3-yl]resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FQWLMRXWKZGLFI-YVYUXZJTSA-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 2021.10.14 454.14163842 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H22O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.14163842 34 2 2 0 1 1 0 0 1 -1