185617 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 8 8 8 8 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 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 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 21 22 23 23 25 26 26 27 28 28 29 29 30 30 31 31 32 32 16 17 16 19 13 39 14 40 15 41 18 43 18 22 26 21 45 24 46 25 33 51 14 15 34 16 35 17 36 37 18 38 20 21 22 42 24 23 24 25 27 27 28 44 29 30 31 47 32 48 33 49 33 50 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 13 3 15 14 34 2 1 14 4 16 13 35 2 1 15 5 13 17 36 1 1 16 1 2 14 37 1 1 17 1 15 18 38 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 5.135 6.8671 5.135 6.8671 3.403 2.5369 3.403 8.6431 5.135 5.135 5.9793 12.1229 5.135 6.001 4.269 6.001 4.269 3.403 6.8671 7.7331 6.001 7.7331 6.8671 6.001 6.851 8.6511 7.749 9.5191 9.5229 10.3832 10.3909 11.2511 11.255 4.5981 6.001 3.732 6.001 4.269 5.672 7.404 3.403 8.27 2 7.7466 4.5981 4.5981 8.9872 10.3808 10.3933 11.7868 12.1253 -1.6725 -1.6725 -4.6725 -3.6725 -3.6725 -2.1725 -0.6725 1.3343 -0.6725 1.3275 2.8589 4.3625 -3.6725 -3.1725 -3.1725 -2.1725 -2.1725 -1.6725 -0.6725 -0.1725 -0.1725 0.8275 1.3275 0.8275 2.369 2.3759 2.8967 2.8726 3.8726 2.3692 4.3692 2.8659 3.8659 -3.9825 -3.7925 -2.8625 -1.5525 -1.5525 -4.9825 -3.3625 -4.2925 -0.4825 -1.8625 3.5167 -0.3625 1.0175 4.1846 1.7492 4.9892 2.5538 4.9825 8 8 5 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 14 15 16 17 19 19 20 21 22 23 23 25 26 28 28 29 30 31 32 22 26 3 4 5 2 18 20 21 22 24 23 24 25 27 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 777 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371E0783C00000000000000000000000000000000000000346081000000000000814000001A00000800000C14B09803300E800006008802A0D208020208002420000888014688C81D373686351EA27963A5E0150FB907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-5,6-bis(oxidanyl)-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DJSISFGPUUYILV-ZFORQUDYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.07982601 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H18O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 203 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.07982601 33 5 5 0 0 0 0 0 1 -1