10358625 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 18 19 20 21 21 21 23 23 23 8 10 16 23 13 33 17 34 18 35 22 39 22 9 13 15 17 11 14 18 22 14 20 21 19 24 16 25 19 26 27 20 28 29 30 31 32 36 37 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 6.3301 2.866 6.3301 3.732 9.7942 8.9282 7.1962 5.4641 4.5981 7.1962 8.0622 8.0622 5.4641 7.1962 3.732 3.732 4.5981 8.9282 4.5981 8.9282 8.0622 8.0622 2 6.6592 3.1951 5.2087 4.8101 4.5981 9.4651 7.4422 8.0622 8.6822 6.3301 3.732 10.3312 2.31 1.4631 1.69 8.9282 0.44 -1.56 -1.56 1.94 0.44 1.94 1.94 -0.06 0.44 -0.06 0.44 -1.56 -1.06 -1.06 -0.06 -1.06 1.44 -0.06 -1.56 -1.06 -2.56 1.44 -1.06 -1.37 0.25 1.3323 2.0226 -2.18 -1.37 -2.56 -3.18 -2.56 -2.18 2.56 0.13 -0.5231 -0.75 -1.5969 2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 10 11 12 12 13 15 16 18 9 13 15 11 14 18 14 20 19 16 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002420000088010688C80D373686351A827963A5E0150BB907C8E83C8E41000108000840008200021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxy-phenoxy]-4-methyl-benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(hydroxymethyl)-4-methoxy-6-oxidanyl-phenoxy]-4-methyl-6-oxidanyl-benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-(2-hydroxy-4-methoxy-6-methylol-phenoxy)-4-methyl-benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16O7/c1-8-3-11(18)14(16(20)21)13(4-8)23-15-9(7-17)5-10(22-2)6-12(15)19/h3-6,17-19H,7H2,1-2H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ULPVIBVOKQAXJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.08960285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2O)OC)CO)C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2O)OC)CO)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.08960285 23 0 0 0 0 0 0 0 1 -1