439246 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 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 6 7 7 7 8 8 9 9 9 11 12 13 13 14 14 15 15 16 16 18 18 19 19 6 11 10 12 30 17 31 20 32 7 8 21 10 22 23 14 15 10 11 12 13 16 17 24 18 25 19 26 17 27 20 28 20 29 1 1 2 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 2 1 1 1 6 1 7 8 21 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 6.0682 6.0682 4.3198 2.5381 10.3984 6.9343 6.9343 7.8003 5.2022 6.0682 5.2022 4.3083 4.3083 8.6663 7.8003 3.4022 3.4022 9.5323 8.6663 9.5323 6.9343 7.5449 7.1463 4.3154 8.6663 7.2634 2.8665 10.0693 8.6663 3.7865 2 10.9353 -0.9254 2.0746 2.1092 -0.9495 -2.4254 -0.4254 0.5746 -0.9254 0.5746 1.0746 -0.4254 1.1093 -0.9601 -0.4254 -1.9254 0.5954 -0.4462 -0.9254 -2.4254 -1.9254 -1.0454 0.4669 1.1572 -1.58 0.1946 -2.2354 0.9075 -0.6154 -3.0454 2.4254 -0.6416 -2.1154 5 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 11 12 13 14 15 16 18 19 8 14 15 11 12 13 16 17 18 19 17 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023006800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B90788ECECCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-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>)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(4-hydroxyphenyl)-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)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FTVWIRXFELQLPI-ZDUSSCGKSA-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 2021.10.14 272.06847348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H12O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.25 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.06847348 20 1 1 0 0 0 0 0 1 -1