3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diol
PubChem CID
24148525
Structure
Molecular Formula
Synonyms
- 3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diol
- 3-methoxy-5-((E)-2-phenylethenyl)benzene-1,2-diol
- MEGxp0_000532
- SCHEMBL3645729
- ACon1_000674
Molecular Weight
242.27 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2008-02-20
- Modify:2025-01-25
Description
3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diol has been reported in Brassica napus with data available.
Chemical Structure Depiction
3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C15H14O3/c1-18-14-10-12(9-13(16)15(14)17)8-7-11-5-3-2-4-6-11/h2-10,16-17H,1H3/b8-7+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
WBBHYMRWGHBXLS-BQYQJAHWSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC1=CC(=CC(=C1O)O)/C=C/C2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H14O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
242.27 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
242.094294304 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
242.094294304 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
49.7 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
271
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
1
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WBBHYMRWGHBXLS-BQYQJAHWSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- EPA DSSTox3-Methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diolhttps://comptox.epa.gov/dashboard/DTXSID501341856
- FooDBLICENSEFooDB 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/about4-Vinylsyringolhttps://foodb.ca/compounds/FDB000336
- Human Metabolome Database (HMDB)LICENSEHMDB 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/citing4-Vinylsyringolhttp://www.hmdb.ca/metabolites/HMDB0301746
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diolhttps://www.wikidata.org/wiki/Q105300616LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)4-Vinylsyringolhttps://bidd.group/NPASS/compound.php?compoundID=NPC167475
- Wikidata3-methoxy-5-[(1E)-2-phenylethenyl]benzene-1,2-diolhttps://www.wikidata.org/wiki/Q105300616
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 463844698https://pubchem.ncbi.nlm.nih.gov/substance/463844698
CONTENTS