70556121 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 8 8 8 8 8 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 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 23 24 10 11 6 34 18 19 10 18 7 10 25 8 9 12 26 13 27 14 28 29 16 30 16 31 15 32 17 18 33 35 36 37 20 21 22 38 23 39 24 40 24 41 42 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 2 10 7 25 2 1 14 11 32 15 17 18 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 3.732 2 6.3301 4.5981 4.5981 2.866 2.866 2 3.732 3.732 4.5981 2 3.732 4.5981 5.4641 2.866 6.3301 5.4641 6.3301 7.1962 5.4641 7.1962 5.4641 6.3301 2.866 1.4631 4.269 4.8101 5.2087 1.4631 4.269 4.0611 2.866 2 6.0201 6.8671 6.6401 7.7331 4.9272 7.7331 4.9272 6.3301 -1 -2 2.5 -2.5 2.5 -2.5 -3.5 -4 -4 -2 -0.5 -5 -5 0.5 1 -5.5 0.5 2 3.5 4 4 5 5 5.5 -1.88 -3.69 -3.69 -1.0826 -0.3923 -5.31 -5.31 0.81 -6.12 -1.38 -0.0369 0.19 1.0369 3.69 3.69 5.31 5.31 6.12 5 8 8 8 8 8 8 1 8 8 8 8 8 8 6 7 7 8 9 12 13 14 19 19 20 21 22 23 2 8 9 12 13 16 16 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E80000600880220D208020208002020000888014608C80D363284351A827A20A4C0110BB98788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 phenyl 4-[(2R)-2-hydroxy-2-phenyl-acetyl]oxy-2-methyl-but-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2R)-2-hydroxy-1-oxo-2-phenylethoxy]-2-methyl-2-butenoic acid phenyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 phenyl 4-[(2<I>R</I>)-2-hydroxy-2-phenylacetyl]oxy-2-methylbut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 phenyl 4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-2-methylbut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 phenyl 2-methyl-4-[(2R)-2-oxidanyl-2-phenyl-ethanoyl]oxy-but-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2R)-2-hydroxy-2-phenyl-acetyl]oxy-2-methyl-but-2-enoic acid phenyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H18O5/c1-14(18(21)24-16-10-6-3-7-11-16)12-13-23-19(22)17(20)15-8-4-2-5-9-15/h2-12,17,20H,13H2,1H3/t17-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WYXVVTYMISSYEA-QGZVFWFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.11542367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H18O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCOC(=O)C(C1=CC=CC=C1)O)C(=O)OC2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CCOC(=O)[C@@H](C1=CC=CC=C1)O)C(=O)OC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.11542367 24 1 1 0 1 0 1 0 1 -1