440735 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 8 8 8 8 8 8 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 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 17 19 20 20 7 12 11 13 30 18 31 19 32 21 33 8 9 22 11 23 24 14 15 11 12 13 16 17 19 25 20 26 18 27 18 28 21 21 29 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 2 1 1 1 2 1 2 1 1 7 1 8 9 22 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 6.0682 6.0682 4.3198 2.5381 8.6663 10.3984 6.9343 6.9343 7.8003 5.2022 6.0682 5.2022 4.3083 7.8003 8.6663 4.3083 3.4022 3.4022 8.6663 9.5323 9.5323 6.9343 7.5449 7.1463 7.2634 8.6663 4.3154 2.8665 10.0693 3.7865 2 8.1294 10.9353 -0.2704 2.7296 2.7642 -0.2945 -2.7704 -1.7704 0.2296 1.2296 -0.2704 1.2296 1.7296 0.2296 1.7643 -1.2704 0.2296 -0.3051 1.2504 0.2088 -1.7704 -0.2704 -1.2704 -0.3904 1.122 1.8122 -1.5804 0.8496 -0.925 1.5625 0.0396 3.0804 0.0134 -3.0804 -1.4604 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 14 15 12 13 16 17 19 20 18 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 400 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023006800006008802A05200000208002420000888010688C80D273686351A827961A5E01509B907C8ECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SBHXYTNGIZCORC-ZDUSSCGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.06338810 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.06338810 21 1 1 0 0 0 0 0 1 -1