13871363 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 43 44 45 46 47 48 49 8 8 8 8 8 8 8 8 8 6 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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 16 17 17 18 20 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 12 14 25 18 26 19 27 16 33 15 22 28 20 37 24 29 11 15 16 17 13 14 20 21 15 18 19 30 19 23 22 31 24 24 32 34 35 36 38 39 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 6.3981 8.1301 2.868 2.868 4.6497 6.3981 10.7282 7.2641 10.7282 5.532 5.532 7.2641 8.1301 7.2641 6.3981 4.6381 4.6381 3.732 3.732 8.1301 8.9962 9.8622 8.9962 9.8622 8.1301 2 2.8718 11.5942 10.7282 4.6453 8.9962 8.9962 4.1164 8.7501 8.1301 7.5101 7.2641 1.6921 1.4619 2.3079 2.2518 2.8742 3.4918 11.2842 12.1312 11.9042 10.1082 10.7282 11.3482 -0.4254 1.5746 1.5988 -0.4495 2.6092 2.5746 0.0746 -1.9254 -1.9254 1.0746 0.0746 0.0746 -0.4254 1.0746 1.5746 1.6093 -0.4601 1.0954 0.0538 -1.4254 0.0746 -0.4254 -1.9254 -1.4254 2.5746 1.1021 -1.4495 -0.4254 -2.9254 -1.08 0.6946 -2.5454 2.9254 2.5746 3.1946 2.5746 -2.5454 1.6402 0.7942 0.564 -1.4519 -2.0695 -1.4471 -0.9623 -0.7354 0.1115 -2.9254 -3.5454 -2.9254 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 10 11 12 13 13 14 16 17 18 20 21 22 23 11 12 11 15 16 17 14 20 21 15 18 19 19 23 22 24 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 621 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000306080000000000000814000001A00000800000C048098023206800006008802A05200020208002420000088014688C80D273686341E827963A5E0150BB907CAECBCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(2-hydroxy-4,5-dimethoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxy-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxychromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxychromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4,5-dimethoxy-2-oxidanyl-phenyl)-3,6,7-trimethoxy-5-oxidanyl-chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-hydroxy-2-(2-hydroxy-4,5-dimethoxy-phenyl)-3,6,7-trimethoxy-chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H20O9/c1-24-11-6-9(10(21)7-12(11)25-2)18-20(28-5)17(23)15-13(29-18)8-14(26-3)19(27-4)16(15)22/h6-8,21-22H,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 USWPTYUGAMOLAB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.11073221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H20O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.11073221 29 0 0 0 0 0 0 0 1 -1