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5-(6-Acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate

PubChem CID
1269246
Structure
5-(6-Acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate_small.png
5-(6-Acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate_3D_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-(6-Acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[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)

2.1.2 InChI

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)

2.1.3 InChIKey

FWZKNPRCZCUJMQ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

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)

2.2 Molecular Formula

C23H22O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

656236-73-6

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 9
View All
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

Thumbnail
Thumbnail
License
CC BY-SA
2 of 9
View All
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

Thumbnail
Thumbnail
License
CC BY-SA

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEMBL
    LICENSE
    Access 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
  2. EPA DSSTox
    5-(6-Acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate
    https://comptox.epa.gov/dashboard/DTXSID301346781
  3. MassBank Europe
    5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate
    https://massbank.eu/MassBank/Result.jsp?inchikey=FWZKNPRCZCUJMQ-UHFFFAOYSA-N
  4. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  5. Wikidata
    [5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
    https://www.wikidata.org/wiki/Q63392987
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS