69918585 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 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 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 11 12 12 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 29 30 30 30 11 15 12 16 13 41 14 42 13 14 15 16 23 29 24 30 12 13 31 14 32 17 18 19 20 21 22 25 33 26 34 27 35 28 36 25 26 27 28 37 38 39 40 43 44 45 46 47 48 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 11 1 12 13 31 1 1 12 2 11 14 32 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 4.5981 3.732 6.3301 2.866 5.4641 2 6.3301 2 5.4641 2.866 4.5981 3.732 5.4641 2.866 5.4641 2.866 5.4641 2.866 6.3301 4.5981 2 3.732 5.4641 2.866 6.3301 4.5981 2 3.732 6.3301 2 5.135 4.269 6.8671 4.0611 1.4631 4.269 6.8671 4.0611 1.4631 4.269 6.8671 2.3291 6.6401 6.8671 6.0201 1.69 1.4631 2.31 1.25 -1.25 0.25 1.25 -1.25 -0.25 1.25 -1.25 5.75 -5.75 0.25 -0.25 -0.25 0.25 1.75 -1.75 2.75 -2.75 3.25 3.25 -3.25 -3.25 4.75 -4.75 4.25 4.25 -4.25 -4.25 6.25 -6.25 0.56 -0.56 2.94 2.94 -2.94 -2.94 4.56 4.56 -4.56 -4.56 -0.06 1.56 5.7131 6.56 6.7869 -5.7131 -6.56 -6.7869 6 3 8 8 8 8 8 8 8 8 8 8 8 8 11 12 17 17 18 18 19 20 21 22 23 23 24 24 1 14 19 20 21 22 25 26 27 28 25 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 563 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E80000600880220D208020208002420000888014608C80D263684351E82712025E0110BA987CBEC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,3-bis[(4-methoxyphenyl)-oxomethoxy]butanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,3-bis[(4-methoxyphenyl)carbonyloxy]butanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2,3-bis(p-anisoyloxy)succinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KWWCVCFQHGKOMI-VYRBHSGPSA-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 2021.10.14 418.08999677 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)OC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C(=O)O[C@@H](C(C(=O)O)OC(=O)C2=CC=C(C=C2)OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 146 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.08999677 30 2 1 1 0 0 0 0 1 -1