6917582 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 35 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 22 22 22 23 23 23 19 7 12 8 30 10 17 22 21 23 8 9 24 10 25 13 14 11 12 15 16 19 26 20 27 17 28 18 29 18 31 21 21 32 33 34 35 36 37 38 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 7 2 8 9 24 1 1 8 3 10 7 25 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 8.9962 6.3981 8.1301 6.3981 2.868 10.7282 7.2641 7.2641 8.1301 6.3981 5.532 5.532 8.1301 8.9962 4.6381 4.6381 3.732 3.732 8.9962 9.8622 9.8622 2 11.5942 7.2641 7.2641 7.5932 8.9962 4.6453 4.6453 8.1301 3.1963 10.3991 1.6921 1.4619 2.3079 11.9042 12.1312 11.2842 -2.75 -0.25 1.75 2.75 1.7742 -1.75 0.25 1.25 -0.25 1.75 1.25 0.25 -1.25 0.25 1.7847 -0.2847 1.2708 0.2292 -1.75 -0.25 -1.25 1.2775 -1.25 -0.37 1.87 -1.56 0.87 2.4046 -0.9046 2.37 -0.0829 0.06 1.8156 0.9696 0.7394 -1.7869 -0.94 -0.7131 5 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 9 11 11 12 13 14 15 16 17 19 20 9 3 13 14 12 15 16 19 20 17 18 18 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 431 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0783800001000000000000000000000000000000000346080000000000000914000001A0040080001AC14A098023206800006008802A05200020208002420040888014608E80D363684351A827960A4E0110BAB97CAE8FC8E21000110000804004200022000100800000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-(3-bromo-4-methoxy-phenyl)-3-hydroxy-6-methoxy-chroman-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-(3-bromo-4-methoxyphenyl)-3-hydroxy-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>R</I>)-2-(3-bromo-4-methoxyphenyl)-3-hydroxy-6-methoxy-2,3-dihydrochromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-(3-bromo-4-methoxyphenyl)-3-hydroxy-6-methoxy-2,3-dihydrochromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-(3-bromanyl-4-methoxy-phenyl)-6-methoxy-3-oxidanyl-2,3-dihydrochromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R)-2-(3-bromo-4-methoxy-phenyl)-3-hydroxy-6-methoxy-chroman-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H15BrO5/c1-21-10-4-6-13-11(8-10)15(19)16(20)17(23-13)9-3-5-14(22-2)12(18)7-9/h3-8,16-17,20H,1-2H3/t16-,17+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LSFAWTODWZZGOF-DLBZAZTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.01029 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H15BrO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=C1)OC(C(C2=O)O)C3=CC(=C(C=C3)OC)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC2=C(C=C1)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)OC)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.01029 23 2 2 0 0 0 0 0 1 -1