70475099 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 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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 15 15 16 16 16 19 19 20 20 21 21 22 22 23 23 24 11 12 11 17 42 18 43 6 7 11 25 8 26 27 9 28 29 10 30 31 10 32 33 34 35 14 15 16 17 18 17 36 18 37 19 38 39 20 21 22 40 23 41 24 44 24 45 46 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 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 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 4.269 2.5369 6.001 2.5369 3.403 2.5369 4.269 2.5369 4.269 3.403 3.403 4.269 4.269 5.135 3.403 4.269 5.135 3.403 5.135 5.135 6.001 6.001 6.8671 6.8671 3.9399 2.3249 1.9264 4.8796 4.481 1.9264 2.3249 4.481 4.8796 3.0044 3.8015 5.672 2.866 4.0569 3.6584 4.5981 6.001 6.538 2 6.001 7.404 7.404 -1.25 -1.25 1.75 1.75 -2.75 -3.25 -3.25 -4.25 -4.25 -4.75 -1.75 -0.25 1.75 0.25 0.25 2.75 1.25 1.25 3.25 4.25 2.75 4.75 3.25 4.25 -2.44 -2.6674 -3.3577 -3.3577 -2.6674 -4.1423 -4.8326 -4.8326 -4.1423 -5.225 -5.225 -0.06 -0.06 3.3326 2.6423 4.56 2.13 1.44 1.44 5.37 2.94 4.56 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 15 19 19 20 21 22 23 14 15 17 18 17 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 386 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838000000000000000000000000000000000000003060C0000000000000014000001A00000800000D04809800300E80000600880220D208000208002020000888010608880C273286311A827A20A5C01508B80788E8EC8E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-benzyl-3,5-dihydroxy-phenyl) cyclohexanecarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexanecarboxylic acid [3,5-dihydroxy-4-(phenylmethyl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-benzyl-3,5-dihydroxyphenyl) cyclohexanecarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-benzyl-3,5-dihydroxyphenyl) cyclohexanecarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3,5-bis(oxidanyl)-4-(phenylmethyl)phenyl] cyclohexanecarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexanecarboxylic acid (4-benzyl-3,5-dihydroxy-phenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22O4/c21-18-12-16(24-20(23)15-9-5-2-6-10-15)13-19(22)17(18)11-14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15,21-22H,2,5-6,9-11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OBZTYGJCPMQACU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.15180918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)C(=O)OC2=CC(=C(C(=C2)O)CC3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)C(=O)OC2=CC(=C(C(=C2)O)CC3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.15180918 24 0 0 0 0 0 0 0 1 -1