54685921 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 17 17 10 18 12 26 13 27 16 28 18 7 8 9 11 19 12 20 14 21 11 15 22 13 14 23 16 24 17 18 25 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 7 6 19 11 22 10 2 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 4.269 2.5369 4.269 6.8671 3.403 4.269 4.269 3.403 5.135 5.135 5.135 3.403 4.269 5.135 6.001 6.001 5.135 4.269 3.732 2.866 5.672 5.672 5.672 6.538 5.135 2 4.8059 6.8671 2.095 -2.905 -3.905 3.595 3.595 -0.905 0.095 -1.405 -1.405 1.595 0.595 -2.405 -2.905 -2.405 2.095 3.095 3.595 3.095 0.405 -1.095 -1.095 0.285 -2.715 1.785 4.215 -2.595 -4.215 4.215 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 9 10 12 13 15 16 17 10 18 8 9 12 14 15 13 14 16 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 421 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000304000000000000000010000001A00000800000C04809800300E80000600880220D208000208002020000888000688C809262282311282700124C01109B90780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(<I>E</I>)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-4-oxidanyl-pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SGJNQVTUYXCBKH-HNQUOIGGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C=CC2=CC(=CC(=O)O2)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1/C=C/C2=CC(=CC(=O)O2)O)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 2021.10.14 246.05282342 18 0 0 0 1 1 0 0 1 -1