68010129 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 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 10 11 11 14 14 14 16 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 15 11 16 12 43 13 44 12 13 15 16 25 29 11 12 30 13 31 15 19 20 17 23 24 21 22 28 21 32 22 33 34 35 26 36 27 37 26 27 38 39 40 41 42 45 46 47 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 10 1 12 11 30 2 1 11 2 13 10 31 2 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 4.5981 3.732 6.3301 2.866 5.4641 2 6.3301 2 2.866 4.5981 3.732 5.4641 2.866 5.4641 5.4641 2.866 2.866 5.4641 4.5981 6.3301 4.5981 6.3301 3.732 2 2.866 3.732 2 5.4641 2 5.135 4.269 4.0611 6.8671 4.0611 6.8671 4.269 1.4631 4.269 1.4631 6.0841 5.4641 4.8441 6.8671 2.3291 1.69 1.4631 2.31 1.5 -1 0.5 1.5 -1 0 1.5 -1 -5.5 0.5 0 0 0.5 3 2 -1.5 -2.5 5 3.5 3.5 4.5 4.5 -3 -3 -4.5 -4 -4 6 -6 0.81 -0.31 3.19 3.19 4.81 4.81 -2.69 -2.69 -4.31 -4.31 6 6.62 6 0.19 1.81 -5.4631 -6.31 -6.5369 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 14 14 17 17 18 18 19 20 23 24 25 25 1 2 19 20 23 24 21 22 21 22 26 27 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E80000600880220D208020208002420000888014608C80D263684351E82712025E0110BA987CBEC3CCE6000000000000000C000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxy-butanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-[(4-methoxyphenyl)-oxomethoxy]-3-[(4-methylphenyl)-oxomethoxy]butanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>R</I>)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxybutanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-(4-methoxybenzoyl)oxy-3-(4-methylbenzoyl)oxybutanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-(4-methoxyphenyl)carbonyloxy-3-(4-methylphenyl)carbonyloxy-butanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-p-anisoyloxy-3-p-toluoyloxy-succinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18O9/c1-11-3-5-12(6-4-11)19(25)28-15(17(21)22)16(18(23)24)29-20(26)13-7-9-14(27-2)10-8-13/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NHAHYJQWYQXPPE-HZPDHXFCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.09508215 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=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 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.09508215 29 2 2 0 0 0 0 0 1 -1