70014677 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 11 14 16 16 17 17 18 18 19 20 20 20 9 13 10 25 14 20 12 28 15 29 12 13 15 10 12 21 15 22 13 14 16 17 18 23 19 24 19 26 27 30 31 32 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 9 1 12 10 21 2 1 10 2 15 9 22 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 5.4641 7.1962 2.866 4.5981 7.1962 3.732 3.732 5.4641 5.4641 6.3301 4.5981 4.5981 4.5981 3.732 6.3301 5.4641 3.732 5.4641 4.5981 2 6.001 6.8671 6.001 3.1951 7.7331 6.001 4.5981 4.0611 7.1962 1.69 1.4631 2.31 -0.06 0.94 -1.56 2.44 2.94 0.94 -0.06 2.94 0.94 1.44 -1.56 1.44 -0.56 -2.06 2.44 -2.06 -3.06 -3.06 -3.56 -2.06 0.63 1.75 -1.75 -3.37 1.25 -3.37 -4.18 2.75 3.56 -1.5231 -2.37 -2.5969 5 6 8 8 8 8 8 8 9 10 11 11 14 16 17 18 1 2 14 16 17 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703C00000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880220D208020208002420000888014608C80D373684351E82716025E0110BA987CBC8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-hydroxy-3-(2-methoxybenzoyl)oxy-butanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-hydroxy-3-[(2-methoxyphenyl)-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-hydroxy-3-(2-methoxybenzoyl)oxybutanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-hydroxy-3-(2-methoxybenzoyl)oxybutanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-(2-methoxyphenyl)carbonyloxy-3-oxidanyl-butanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-hydroxy-3-o-anisoyloxy-succinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12O8/c1-19-7-5-3-2-4-6(7)12(18)20-9(11(16)17)8(13)10(14)15/h2-5,8-9,13H,1H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KLEGJGQQSFLSCT-RKDXNWHRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.05321734 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C(=O)OC(C(C(=O)O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC=C1C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.05321734 20 2 2 0 0 0 0 0 1 -1