70696494 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 14 14 15 15 16 16 17 18 19 20 21 22 22 22 7 12 11 13 31 17 22 19 32 20 33 8 9 23 11 24 25 15 16 11 12 13 14 18 17 26 20 27 19 28 18 29 21 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 1 1 1 2 1 2 1 1 2 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 6.3981 6.3981 4.6497 2.868 10.7282 8.9962 7.2641 7.2641 8.1301 5.532 6.3981 5.532 4.6381 4.6381 8.1301 8.9962 3.732 3.732 9.8622 8.9962 9.8622 2 7.2641 7.8747 7.4762 4.6453 7.5932 8.9962 3.1963 10.3991 4.1164 11.2651 9.5331 2.3079 1.4619 1.6921 -0.2704 2.7296 2.7642 -0.2945 0.2296 -2.7704 0.2296 1.2296 -0.2704 1.2296 1.7296 0.2296 1.7643 -0.3051 -1.2704 0.2296 0.2088 1.2504 -0.2704 -1.7704 -1.2704 0.2021 -0.3904 1.122 1.8122 -0.925 -1.5804 0.8496 1.5625 -1.5804 3.0804 -0.0804 -3.0804 0.7402 0.51 -0.336 5 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 10 10 12 13 14 15 16 17 19 20 9 15 16 12 13 14 18 17 20 19 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 403 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023206800006008802A05200000208002420000088010608C80C273686351A827960A5E01508B907C8ECFCCE20000108000800004000021000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-chroman-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[3,5-bis(oxidanyl)phenyl]-7-methoxy-5-oxidanyl-2,3-dihydrochromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-chroman-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YEYLMQKEGSQNGZ-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.07903816 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=CC(=C3)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=CC(=C3)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.07903816 22 1 1 0 0 0 0 0 1 45