71182862 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 8 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 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 19 19 20 20 21 22 22 23 24 24 24 12 15 9 36 17 39 21 24 17 18 8 9 25 26 10 11 17 27 13 28 14 29 13 14 30 31 18 32 33 18 19 20 21 34 22 35 23 23 37 38 40 41 42 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 9 2 17 7 27 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 7.1962 8.9282 8.9282 2.866 7.1962 7.1962 7.1962 7.1962 8.0622 8.0622 6.3301 7.1962 8.0622 6.3301 6.3301 5.4641 8.0622 6.3301 4.5981 5.4641 3.732 4.5981 3.732 2 6.9841 6.5856 8.0622 8.5991 5.7932 8.5991 5.7932 6.1181 5.7196 4.5981 6.001 9.4651 4.5981 3.1951 8.9282 1.69 1.4631 2.31 -1.56 2.44 4.44 -3.06 4.44 -3.56 2.44 1.44 2.94 0.94 0.94 -0.56 -0.06 -0.06 -2.06 -3.56 3.94 -3.06 -3.06 -4.56 -3.56 -5.06 -4.56 -3.56 3.0226 2.3323 2.32 1.25 1.25 -0.37 -0.37 -1.4774 -2.1677 -2.44 -4.87 2.75 -5.68 -4.87 5.06 -3.0231 -3.87 -4.0969 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 12 16 16 19 20 21 22 10 11 2 13 14 13 14 19 20 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 416 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363284351E827920A4C01109A9878AE8BC8E20000100000000004000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-hydroxy-3-[4-[2-(3-methoxyphenyl)-2-oxo-ethoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-hydroxy-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-2-hydroxy-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-hydroxy-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3-[4-[2-(3-methoxyphenyl)-2-oxidanylidene-ethoxy]phenyl]-2-oxidanyl-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-hydroxy-3-[4-[2-keto-2-(3-methoxyphenyl)ethoxy]phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18O6/c1-23-15-4-2-3-13(10-15)17(20)11-24-14-7-5-12(6-8-14)9-16(19)18(21)22/h2-8,10,16,19H,9,11H2,1H3,(H,21,22)/t16-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ULFDJIWAXPJCHY-MRXNPFEDSA-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 2021.05.07 330.11033829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)COC2=CC=C(C=C2)CC(C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)COC2=CC=C(C=C2)C[C@H](C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.11033829 24 1 1 0 0 0 0 0 1 -1