72281 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 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 13 14 14 15 16 16 17 18 18 20 20 22 22 22 7 12 11 15 31 21 22 17 32 19 33 8 9 23 11 24 25 13 14 11 12 15 16 17 26 20 27 18 19 28 21 19 29 21 30 34 35 36 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 7 1 8 9 23 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 7.1962 7.1962 8.9446 2.866 4.5981 10.7263 6.3301 6.3301 5.4641 8.0622 7.1962 8.0622 5.4641 4.5981 8.9561 8.9561 4.5981 9.8622 9.8622 3.732 3.732 2 5.7932 5.7196 6.1181 6.001 4.5981 8.949 10.3979 3.1951 9.4779 5.135 11.2644 1.69 1.4631 2.31 0.2704 -2.7296 -2.7642 1.7704 2.7704 0.2945 -0.2296 -1.2296 0.2704 -1.2296 -1.7296 -0.2296 1.2704 -0.2296 -1.7643 0.3051 1.7704 -1.2504 -0.2088 0.2704 1.2704 1.2704 -0.5396 -1.122 -1.8122 1.5804 -0.8496 0.925 -1.5625 -0.0396 -3.0804 3.0804 -0.0134 1.8073 0.9604 0.7335 5 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 10 10 12 13 14 15 16 17 18 20 9 13 14 12 15 16 17 20 18 19 21 19 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0783800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023206800006008802A05200000208002420000888010688C80D273686351A827963A5E0150BB907C8ECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 AIONOLUJZLIMTK-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 302.079038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H14O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 302.27876 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 96.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 302.079038 22 1 1 0 0 0 0 0 1 63