22958398 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 7 8 8 9 10 11 11 11 12 12 15 15 15 16 16 16 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 29 29 29 30 30 30 11 17 12 18 13 41 14 42 13 14 23 29 24 30 17 18 12 13 31 14 32 17 19 21 18 20 22 23 33 24 34 25 35 26 36 27 28 27 37 28 38 39 40 43 44 45 46 47 48 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 11 1 12 13 31 1 1 12 2 11 14 32 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 47 48 5.4641 4.5981 7.1962 3.732 6.3301 2.866 8.0622 2 7.1962 2.866 5.4641 4.5981 6.3301 3.732 6.3301 3.732 6.3301 3.732 7.1962 2.866 5.4641 4.5981 7.1962 2.866 5.4641 4.5981 6.3301 3.732 8.0622 2 6.001 5.135 7.7331 2.3291 4.9272 5.135 4.9272 5.135 6.3301 3.732 7.7331 3.1951 8.6822 8.0622 7.4422 1.38 2 2.62 1.25 -1.25 0.25 1.25 -1.25 -0.25 4.75 -4.75 1.25 -1.25 0.25 -0.25 -0.25 0.25 2.75 -2.75 1.75 -1.75 3.25 -3.25 3.25 -3.25 4.25 -4.25 4.25 -4.25 4.75 -4.75 5.75 -5.75 0.56 -0.56 2.94 -2.94 2.94 -2.94 4.56 -4.56 5.37 -5.37 -0.06 1.56 5.75 6.37 5.75 -5.75 -6.37 -5.75 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 12 15 15 16 16 19 20 21 22 23 24 25 26 1 2 19 21 20 22 23 24 25 26 27 28 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 579 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E80000600880220D208020208002420000888014608C80D263684351E82712025E0110BA987CBC8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]butanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-2,3-bis[(3-methoxyphenyl)-oxomethoxy]butanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>)-2,3-bis[(3-methoxybenzoyl)oxy]butanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]butanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-2,3-bis[(3-methoxyphenyl)carbonyloxy]butanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-2,3-bis(m-anisoyloxy)succinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18O10/c1-27-13-7-3-5-11(9-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-6-4-8-14(10-12)28-2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HQKXUDXRTVHIIH-HOTGVXAUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 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)OC(C(C(=O)O)OC(=O)C2=CC(=CC=C2)OC)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC(=CC=C2)OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.08999677 30 2 2 0 0 0 0 0 1 -1