69859746 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 4 4 5 6 6 7 8 8 9 10 10 11 11 11 12 12 13 14 14 17 17 18 18 19 20 20 21 22 22 23 24 24 25 25 26 27 27 28 29 29 29 30 30 30 11 19 12 34 13 15 37 15 16 40 16 21 29 19 26 30 12 13 15 16 31 14 17 18 21 32 22 33 20 24 25 23 23 35 36 26 38 27 39 28 28 41 42 43 44 45 46 47 48 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 1 12 13 15 3 1 12 2 11 16 31 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 5.0981 6.2257 2.866 3.0981 3.9244 6.5677 4.9401 2 6.5981 6.0981 4.5981 5.2409 3.732 3.732 4.0981 5.5829 2.866 4.5981 6.0981 6.5981 2.866 4.5981 3.732 6.0981 7.5981 6.5981 8.0981 7.5981 2 6.5981 5.4529 2.3291 5.135 6.6242 5.135 3.732 2.7881 5.4781 7.9081 6.7797 8.7181 7.9081 1.38 2 2.62 6.0611 6.9081 7.135 0.4962 1.9546 1.3622 2.2282 3.213 3.2416 3.834 -2.1378 1.3622 -2.9679 1.3622 2.1282 0.8622 -0.1378 2.2282 3.0679 -0.6378 -0.6378 0.4962 -0.3699 -1.6378 -1.6378 -2.1378 -1.2359 -0.3699 -2.1019 -1.2359 -2.1019 -3.1378 -3.834 1.5456 -0.3278 -0.3278 2.4295 -1.9478 -2.7578 2.7652 -1.2359 0.1671 3.8242 -1.2359 -2.6388 -3.1378 -3.7578 -3.1378 -4.144 -4.3709 -3.524 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 12 14 14 17 18 20 20 21 22 24 25 26 27 13 2 17 18 21 22 24 25 23 23 26 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 662 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C54A09802320E800006008802A0D208020208002420000888014608C80D36368C351E82712025E0110BA987CBE8FC8E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-(3-methoxybenzoyl)-2-(3-methoxybenzoyl)oxy-butanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-[(3-methoxyphenyl)-oxomethoxy]-2-[(3-methoxyphenyl)-oxomethyl]butanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-(3-methoxybenzoyl)-2-(3-methoxybenzoyl)oxybutanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-(3-methoxybenzoyl)-2-(3-methoxybenzoyl)oxybutanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-methoxyphenyl)carbonyl-2-(3-methoxyphenyl)carbonyloxy-3-oxidanyl-butanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-hydroxy-2-m-anisoyl-2-m-anisoyloxy-succinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18O10/c1-28-13-7-3-5-11(9-13)15(21)20(19(26)27,16(22)17(23)24)30-18(25)12-6-4-8-14(10-12)29-2/h3-10,16,22H,1-2H3,(H,23,24)(H,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MKZJQVCGIXBYBV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.08999677 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)C(C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC(=CC=C2)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)C(C(C(=O)O)O)(C(=O)O)OC(=O)C2=CC(=CC=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 157 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.08999677 30 2 0 2 0 0 0 0 1 -1