301798 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 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 6 7 7 7 8 8 8 9 11 11 12 13 13 14 14 16 16 17 17 18 18 18 19 19 20 20 6 9 10 12 33 15 34 21 35 7 11 22 10 23 24 9 10 12 14 16 17 13 15 18 15 25 19 26 20 27 28 29 30 21 31 21 32 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 6 1 7 11 22 3 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 5.492 5.4804 3.732 2 9.8544 6.3981 6.3981 4.5981 4.5981 5.492 7.2622 3.732 2.866 3.732 2.866 8.1301 7.2583 2 8.9942 8.1224 8.9904 6.9356 7.0089 6.6071 3.732 8.1325 6.7202 2.31 1.4631 1.69 9.5323 8.12 3.1951 2 10.3926 -0.9226 2.1467 2.1121 -0.8879 -2.4221 -0.4087 0.6329 0.6121 -0.3879 1.1467 -0.9121 1.1121 0.6121 -0.8879 -0.3879 -0.4154 -1.9121 1.1121 -0.9188 -2.4154 -1.9187 -0.0998 0.5268 1.2166 -1.5079 0.2046 -2.22 1.649 1.4221 0.5751 -0.6108 -3.0354 2.4221 -1.5079 -2.1142 3 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 11 11 12 13 14 16 17 19 20 11 9 12 14 16 17 13 15 15 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 390 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 00000371C0783800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023206800006008802A05200000208002420000888010608C80C273686351A827960A5E01508B90788ECECCE20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-chroman-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)-6-methyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-chroman-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SLFZBNOERHGNMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.08412354 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(C=C1O)OC(CC2=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 87 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.08412354 21 1 0 1 0 0 0 0 1 -1