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4-Hydroxy-5,7,4'-trimethoxyflavan

PubChem CID
584467
Structure
4-Hydroxy-5,7,4'-trimethoxyflavan_small.png
4-Hydroxy-5,7,4'-trimethoxyflavan_3D_Structure.png
Molecular Formula
Synonyms
  • 4-Hydroxy-5,7,4'-trimethoxyflavan
  • 10493-01-3
  • 5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
  • 3,4-Dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-2H-1-benzopyran-4-ol
  • SCHEMBL4823047
Molecular Weight
316.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-28
Description
4-Hydroxy-5,7,4'-trimethoxyflavan is a member of flavonoids and an ether.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Hydroxy-5,7,4'-trimethoxyflavan.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C18H20O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-9,14-15,19H,10H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

XCMICCXLNOOUBF-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC1=CC=C(C=C1)C2CC(C3=C(O2)C=C(C=C3OC)OC)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C18H20O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Lipid Maps ID (LM_ID)

2.3.4 Metabolomics Workbench ID

2.3.5 Nikkaji Number

2.3.6 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
316.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
316.13107373 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
316.13107373 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
57.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
368
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
2
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 2021.10.14)

3.2 Chemical Classes

3.2.1 Lipids

Polyketides [PK] -> Flavonoids [PK12] -> Flavans, Flavanols and Leucoanthocyanidins [PK1202]

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
66169
Library
Main library
Total Peaks
23
m/z Top Peak
134
m/z 2nd Highest
298
m/z 3rd Highest
135
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
W5-1989-24718-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEBI Ontology

9.2 LIPID MAPS Classification

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
  2. 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
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  5. Metabolomics Workbench
  6. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    2H-1-Benzopyran-4-ol, 3,4-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-
    http://www.nist.gov/srd/nist1a.cfm
  7. SpectraBase
    2H-1-Benzopyran-4-ol, 3,4-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-
    https://spectrabase.com/spectrum/DMSB0e3IZmi
    2H-1-Benzopyran-4-ol, 3,4-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-
    https://spectrabase.com/spectrum/G4Hm4qaOiWG
  8. Wikidata
    5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-ol
    https://www.wikidata.org/wiki/Q105325263
  9. PubChem
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
CONTENTS