69783898 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 59 8 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 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 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 13 13 14 15 16 16 17 17 19 19 20 20 21 21 22 22 24 24 24 25 25 25 26 26 27 28 28 29 29 30 31 32 32 33 33 34 35 35 36 36 11 15 14 45 12 18 47 23 56 30 57 31 58 37 59 11 12 14 12 13 15 16 19 20 17 38 18 39 18 40 21 41 22 42 23 43 23 44 26 28 29 27 32 33 27 46 48 31 49 30 50 34 34 35 51 36 52 53 37 54 37 55 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 26 24 46 27 48 25 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 57 58 59 3.5301 1.7817 3.5301 0 7.8602 5.6622 2.1981 4.7962 2.6641 4.3961 2.6641 3.5301 5.2622 1.7702 4.3961 1.7702 0.8641 0.8641 5.2622 6.1282 6.1282 6.9942 6.9942 3.9301 4.7962 3.9301 4.7962 3.0641 4.7962 4.7962 3.0641 5.6622 3.9301 3.9301 5.6622 3.9301 4.7962 4.9331 1.7773 0.3284 4.7252 6.1282 6.1282 7.5312 1.2484 3.3932 0.0024 5.3331 2.5272 5.3331 6.1991 3.3932 3.9301 6.1991 3.3932 8.3972 5.6622 2.1981 5.3331 0.6546 3.6892 3.6546 0.6305 4.1546 7.405 7.405 14.905 2.1546 2.1546 1.1546 2.6546 2.6546 2.6893 1.1546 0.62 2.1754 1.1338 3.6546 2.1546 4.1546 2.6546 3.6546 9.405 11.905 10.405 10.905 8.905 8.905 7.905 7.905 12.405 12.405 7.405 13.405 13.405 13.905 0.8446 0 2.4875 3.9646 1.5346 4.7746 2.3446 4.0054 10.715 0.0105 10.595 9.215 9.215 12.095 12.095 6.785 13.715 13.715 3.8446 6.785 6.785 15.215 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 9 10 10 11 13 13 14 16 17 19 20 21 22 24 24 25 25 28 29 30 31 32 33 35 36 11 15 11 12 14 12 15 16 19 20 17 18 18 21 22 23 23 28 29 32 33 31 30 34 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C000000000000000000000000000000000000003060C1820000000000815400001A00000800000C04A098023006800006008802A05200000208002420000888010608C80C273686351A80716025E01508B98788ECFCCE20000108000800004000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5,7-dihydroxy-3-(4-hydroxyphenyl)chromone;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10O5.C14H12O3/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19;15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-7,16-18H;1-9,15-17H/b;2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YJRDGTCQTDFCQQ-WLHGVMLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.13146766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H22O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.13146766 37 0 0 0 1 1 0 0 2 -1