5353671 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 18 10 17 12 26 13 27 17 28 16 7 8 9 11 19 12 20 14 21 11 15 22 13 14 23 16 24 18 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 1 2 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 3.403 6.8671 4.269 4.269 3.403 5.135 5.135 5.135 3.403 4.269 5.135 6.001 6.001 4.269 5.135 3.732 2.866 5.672 5.672 5.672 6.538 5.135 2 4.8059 3.403 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 3.095 3.595 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 17 8 9 12 14 15 13 14 16 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000304000000000000000010000001A00000800000C04809800300E800006008802A05200000208002020000888000688C819262282311280700124C0110DB90780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-6-hydroxy-pyran-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-4-pyranone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(<I>E</I>)-2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxypyran-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxypyran-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(E)-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-6-oxidanyl-pyran-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-6-hydroxy-pyran-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,15-17H/b3-1+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QISBNGLMCHHHFG-HNQUOIGGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.05282342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H10O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C=CC2=CC(=O)C=C(O2)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1/C=C/C2=CC(=O)C=C(O2)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.05282342 18 0 0 0 1 1 0 0 1 -1