226345 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 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 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 18 19 19 21 21 21 22 22 22 7 30 13 21 9 18 22 17 31 20 35 8 9 23 11 12 10 14 15 13 24 16 25 17 18 26 19 27 17 28 20 20 29 32 33 34 36 37 38 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 7 1 8 9 23 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 3.732 2.866 6.3301 7.1962 4.5981 5.4641 4.5981 4.5981 5.4641 5.4641 3.732 5.4641 3.732 6.3301 4.5981 5.4641 4.5981 6.3301 4.5981 5.4641 2 8.0622 4.5981 3.1951 6.001 6.8671 4.0611 6.001 4.0611 3.1951 5.135 2.31 1.4631 1.69 4.9272 7.7522 8.5991 8.3722 0.25 -3.25 -0.25 3.25 -4.25 4.25 -0.25 -1.25 0.25 1.25 -1.75 -1.75 -2.75 1.75 1.75 -2.75 -3.25 2.75 2.75 3.25 -2.75 2.75 0.37 -1.44 -1.44 1.44 1.44 -3.06 3.06 -0.06 -4.56 -2.2131 -2.44 -3.2869 4.56 2.2131 2.44 3.2869 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 10 10 11 12 13 14 15 16 18 19 1 11 12 14 15 13 16 17 18 19 17 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 374 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 3 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 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A098023206800006008802A05200020208002420000888014688C80D363286351A80712324C0110BB987CAECFCCE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1,2-bis(4-hydroxy-3-methoxy-phenyl)ethanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)ethanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)ethanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)ethanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,2-bis(3-methoxy-4-oxidanyl-phenyl)-2-oxidanyl-ethanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-1,2-bis(4-hydroxy-3-methoxy-phenyl)ethanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16O6/c1-21-13-7-9(3-5-11(13)17)15(19)16(20)10-4-6-12(18)14(8-10)22-2/h3-8,15,17-19H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QUPJTPYPQZUQPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.09468823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=CC(=C1)C(C(=O)C2=CC(=C(C=C2)O)OC)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=CC(=C1)C(C(=O)C2=CC(=C(C=C2)O)OC)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.09468823 22 1 0 1 0 0 0 0 1 -1