3038513 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 8 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 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 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 32 32 32 33 33 33 14 18 19 20 20 24 15 47 16 48 18 25 17 49 21 50 22 51 23 52 28 32 31 33 31 15 19 34 16 35 17 36 18 37 38 39 40 21 41 22 42 23 43 24 44 45 46 26 27 29 31 28 53 30 30 54 55 56 57 58 59 60 61 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 14 1 15 19 34 1 1 15 4 16 14 35 2 1 16 5 15 17 36 1 1 17 7 18 16 37 2 1 18 1 6 17 38 1 1 20 2 21 3 41 2 1 21 8 20 22 42 1 1 22 9 23 21 43 2 1 23 10 22 24 44 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 8.5991 6.001 4.269 6.8671 8.5991 10.3312 10.3312 6.001 4.269 2.5369 8.5991 12.9292 12.0632 7.7331 7.7331 8.5991 9.4651 9.4651 6.8671 5.135 5.135 4.269 3.403 3.403 10.3312 11.1972 9.4651 9.4651 11.1972 10.3312 12.0632 8.5991 13.7953 7.7331 7.7331 9.136 9.4651 10.0021 7.2656 6.4685 5.672 5.135 3.732 3.403 2.7924 3.1909 6.8671 8.0622 10.3312 6.001 3.732 2 8.9282 11.7341 10.3312 9.2191 8.5991 7.9791 13.4853 14.3322 14.1053 -0.345 -0.845 -0.845 -2.345 -3.345 -0.345 -2.345 1.155 2.155 1.155 2.655 1.155 -0.345 -0.845 -1.845 -2.345 -1.845 -0.845 -0.345 -0.345 0.655 1.155 0.655 -0.345 0.655 1.155 1.155 2.155 2.155 2.655 0.655 3.655 0.655 -0.225 -2.465 -2.655 -2.465 -1.155 0.1299 0.1299 -0.035 1.275 1.465 1.275 -0.2373 -0.9276 -2.965 -3.655 -2.965 1.775 2.465 0.845 0.845 2.465 3.275 3.655 4.275 3.655 0.1181 0.345 1.1919 5 6 5 6 5 6 5 6 5 8 8 8 8 8 8 14 15 16 17 18 20 21 22 23 25 25 26 27 28 29 19 4 5 7 6 2 8 9 10 26 27 29 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 635 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000344880000000000000010000001A00000800000C14B09803320E80000600880220D208000208002420000888010608C81D373684351AA27960A5E0150FA987C8EC2CCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-methoxy-2-[(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-[[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H28O13/c1-28-8-3-4-9(18(27)29-2)11(5-8)32-20-17(26)15(24)14(23)12(33-20)7-31-19-16(25)13(22)10(21)6-30-19/h3-5,10,12-17,19-26H,6-7H2,1-2H3/t10-,12-,13+,14-,15+,16-,17-,19+,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DZRVGBRAMLSZDQ-HSMQXHTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.15299094 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H28O13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)C(=O)OC)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 194 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.15299094 33 9 9 0 0 0 0 0 1 -1