5-(6-Acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate
PubChem CID
1269246
Structure
Molecular Formula
Synonyms
- 5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate
- TNP00227
- Oprea1_043708
- 656236-73-6
- CHEMBL1484360
Molecular Weight
458.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-07-10
- Modify:2025-01-04
Chemical Structure Depiction
[5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
FWZKNPRCZCUJMQ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC(=O)C)OC)OC)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C23H22O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)
656236-73-6
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
458.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
458.12129689 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
458.12129689 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
116Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
777
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)
Accession ID
Authors
Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
Instrument
Agilent 1200 RRLC; Agilent 6520 QTOF
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Collision Energy
10 ev
Column Name
Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
Retention Time
9.204
Precursor m/z
459.1286
Precursor Adduct
[M+H]+
Top 5 Peaks
417.1161 999
375.1068 76
459.125 37
418.1082 19
417.2227 18
License
CC BY-SA
Accession ID
Authors
Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
Instrument
Agilent 1200 RRLC; Agilent 6520 QTOF
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Collision Energy
20 ev
Column Name
Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
Retention Time
9.204
Precursor m/z
459.1286
Precursor Adduct
[M+H]+
Top 5 Peaks
417.1173 999
375.1085 966
375.1638 42
342.0747 33
417.1732 31
License
CC BY-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=FWZKNPRCZCUJMQ-UHFFFAOYSA-N
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- EPA DSSTox5-(6-Acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetatehttps://comptox.epa.gov/dashboard/DTXSID301346781
- MassBank Europe5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetatehttps://massbank.eu/MassBank/Result.jsp?inchikey=FWZKNPRCZCUJMQ-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetatehttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27FWZKNPRCZCUJMQ-UHFFFAOYSA-N%27)
- Wikidata[5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetatehttps://www.wikidata.org/wiki/Q63392987
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 394356096https://pubchem.ncbi.nlm.nih.gov/substance/394356096
CONTENTS