442534 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 60 61 62 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 15 18 17 18 13 22 17 46 20 24 22 26 23 52 25 55 24 27 56 29 59 13 14 18 20 15 16 16 17 35 19 21 36 37 19 38 39 40 41 42 43 44 45 23 47 25 48 28 27 49 27 29 50 51 30 31 53 54 32 57 33 58 34 60 34 61 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 12 13 14 18 20 1 1 13 3 15 12 16 2 1 14 12 16 17 35 1 1 15 1 19 13 21 2 1 17 2 4 14 19 1 1 18 1 12 2 38 2 1 22 3 23 6 47 2 1 23 7 22 25 48 1 1 25 8 27 23 49 2 1 26 6 27 29 50 1 1 27 10 25 26 51 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 59 60 61 62 8.4059 7.8155 6.8671 6.1267 6.001 5.135 6.8671 5.135 4.5011 3.403 2.5369 6.8671 6.8671 6.2848 7.8181 6.2793 6.8698 7.8181 8.1865 6.8671 8.1271 6.001 6.001 5.001 5.135 4.269 4.269 4.5011 3.403 3.5011 5.001 3.0011 4.501 3.501 5.548 5.6903 5.9143 8.6062 8.7613 8.515 7.4776 7.0791 7.5375 8.3187 8.7168 6.2556 6.001 6.001 4.5981 4.269 4.269 6.8671 3.8015 3.0044 4.5981 3.403 3.1911 5.621 2 2.3811 4.811 3.191 0.106 1.909 -1.394 2.8846 2.106 -1.394 -3.394 -4.394 1.2399 -3.394 -1.894 0.606 -0.394 1.4117 -0.7031 0.4132 2.2154 0.915 1.0299 1.606 -1.6541 -1.894 -2.894 2.106 -3.394 -1.894 -2.894 2.9721 -1.394 2.9721 3.838 3.8381 4.704 4.704 0.988 0.6068 -0.088 0.5966 0.7977 1.5557 1.4983 2.1886 -1.8457 -2.2438 -1.4625 3.491 -1.274 -3.514 -3.704 -1.274 -3.514 -4.014 -0.9191 -0.9191 -4.704 -4.014 2.4351 3.838 -1.584 3.8381 5.241 5.241 6 6 6 5 5 6 5 6 5 5 6 8 8 8 8 8 8 12 13 14 15 17 18 22 23 25 26 27 28 28 30 31 32 33 20 3 35 21 4 38 3 7 8 29 10 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 2021.10.14 849 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000600122400000346881000000000000010000001A00000800000F54B09803320880000600880220D208000200002400000888010008C8193632803518A2710025C0010FA987C8E8FC8F8000000000000000C200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,2<I>S</I>,3<I>R</I>,5<I>R</I>,6<I>R</I>,8<I>S</I>)-6-hydroxy-8-methyl-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.0<SUP>2,5</SUP>.0<SUP>3,8</SUP>]decan-2-yl]methyl benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-8-methyl-6-oxidanyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YKRGDOXKVOZESV-WRJNSLSBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.16316171 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28O11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 164 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.16316171 34 11 11 0 0 0 0 0 1 -1