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(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

PubChem CID
35756082
Structure
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one_small.png
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one_3D_Structure.png
Molecular Formula
Synonyms
CHEBI:143750
Molecular Weight
354.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-05-29
  • Modify:
    2025-01-04
Description
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has been reported in Streptomyces with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-19-20(21(15)24)17(23)11-18(26-19)13-5-7-14(25-3)8-6-13/h4-8,10,18,22,24H,9,11H2,1-3H3/t18-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

ZTDRTMVBTLHQII-SFHVURJKSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

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

2.2 Molecular Formula

C21H22O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 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
354.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
354.14672380 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
354.14672380 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
76 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
518
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 2019.01.04)

5 Literature

5.1 Consolidated References

6 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

7 Classification

7.1 ChEBI Ontology

7.2 LOTUS Tree

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
    5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:143750
  2. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
    https://www.wikidata.org/wiki/Q105382877
  3. Wikidata
    (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
    https://www.wikidata.org/wiki/Q105382877
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS