15284 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 63 64 65 66 67 68 69 70 71 72 73 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 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 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 31 32 32 33 33 34 34 34 35 35 35 36 36 37 37 22 24 23 25 26 62 27 63 28 30 29 31 30 31 10 11 12 13 14 16 15 17 38 39 40 41 42 43 18 44 19 45 20 46 21 47 22 48 23 49 22 50 23 51 26 52 53 27 54 55 28 56 29 57 58 59 60 61 32 33 34 36 35 37 64 65 66 67 68 69 70 71 72 73 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 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 2 1 1 1 1 1 1 1 1 1 1 26 3 24 28 56 3 1 27 4 25 29 57 3 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 63 64 65 66 67 68 69 70 71 72 73 5.4641 5.4641 5.4641 5.4641 3.732 7.1962 2 8.9282 5.4641 5.4641 5.4641 6.4641 4.4641 6.3301 6.3301 4.5981 4.5981 6.3301 6.3301 4.5981 4.5981 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 3.732 7.1962 2.866 8.0622 2.866 8.0622 2 8.9282 3.732 7.1962 6.4641 7.0841 6.4641 4.4641 3.8441 4.4641 6.8671 6.8671 4.0611 4.0611 6.8671 6.8671 4.0611 4.0611 4.386 3.9875 6.5422 6.9407 4.5981 5.7932 3.52 3.1215 7.4082 7.8067 5.4641 5.4641 1.69 1.4631 2.31 9.2382 9.4651 8.6182 3.732 4.269 7.1962 6.6592 -4 4 -6 6 -7 7 -7 7 -0 -1 1 -0 -0 -1.5 1.5 -1.5 1.5 -2.5 2.5 -2.5 2.5 -3 3 -4.5 4.5 -5.5 5.5 -6 6 -7.5 7.5 -8.5 8.5 -9 9 -9 9 -0.62 -0 0.62 0.62 0 -0.62 -1.19 1.19 -1.19 1.19 -2.81 2.81 -2.81 2.81 -3.9174 -4.6077 3.9174 4.6077 -6.12 5.19 -5.4174 -6.1077 5.4174 6.1077 -6.62 6.62 -8.4631 -9.31 -9.5369 8.4631 9.31 9.5369 -9.62 -8.69 9.62 8.69 8 8 8 8 8 8 8 8 8 8 8 8 3 3 10 10 11 11 14 15 16 17 18 19 20 21 26 27 14 16 15 17 18 19 20 21 22 23 22 23 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 698 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000E14A09802320E80000600880220D208000208002020000888010608C80D362284311A823820A5C0110BA88780C0F00FA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1-methyl-ethyl]phenoxy]propyl] 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-2-propenoic acid [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methyl-1-oxoprop-2-enoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)-2-oxidanyl-propoxy]phenyl]propan-2-yl]phenoxy]-2-oxidanyl-propyl] 2-methylprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylacrylic acid [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-methacryloyloxy-propoxy)phenyl]-1-methyl-ethyl]phenoxy]propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AMFGWXWBFGVCKG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.24101810 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H36O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(=O)C(=C)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.24101810 37 2 0 2 0 0 0 0 1 -1