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2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-1-benzopyran-4-one

PubChem CID
131752200
Structure
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-1-benzopyran-4-one_small.png
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-1-benzopyran-4-one_3D_Structure.png
Molecular Formula
Synonyms
  • 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-1-benzopyran-4-one
  • 23806-62-4
  • DTXSID301125614
Molecular Weight
372.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-11-22
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-1-benzopyran-4-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)chromen-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H20O7/c1-20(2,26)6-5-12-14(23)8-17-18(19(12)25)15(24)9-16(27-17)11-4-3-10(21)7-13(11)22/h3-4,7-9,21-23,25-26H,5-6H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(C)(CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H20O7
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 HMDB ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
372.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
372.12090297 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
372.12090297 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
127 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
587
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 2016.09.28)

5 Food Additives and Ingredients

5.1 Associated Foods

6 Pharmacology and Biochemistry

6.1 Human Metabolite Information

6.1.1 Cellular Locations

Membrane

7 Classification

7.1 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-1-benzopyran-4-one
    https://commonchemistry.cas.org/detail?cas_rn=23806-62-4
  2. EPA DSSTox
    2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-1-benzopyran-4-one
    https://comptox.epa.gov/dashboard/DTXSID301125614
  3. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  4. FooDB
    LICENSE
    FooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.
    https://foodb.ca/about
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS