(2E,6E)-2,6-bis(4-hydroxy-3-methoxybenzylidene)cyclohexanone
PubChem CID
1550234
Structure
Molecular Formula
Synonyms
- Cyclovalone
- Cyqualon
- 579-23-7
- (2E,6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
- CHEMBL17205
Molecular Weight
366.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Description
Cyclovalone is a diarylheptanoid.
See also: Cyclovalone (annotation moved to).
Chemical Structure Depiction
CCDC Number
Associated Article
Crystal Structure Data
(2E,6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3/b16-10+,17-11+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
DHKKONBXGAAFTB-OTYYAQKOSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=C(C=CC(=C1)/C=C\2/C(=O)/C(=C/C3=CC(=C(C=C3)O)OC)/CCC2)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C22H22O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
579-23-7
cyclovalone
- Cyclovalone
- Cyqualon
- 579-23-7
- (2E,6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
- CHEMBL17205
- (2E,6E)-2,6-bis(4-hydroxy-3-methoxybenzylidene)cyclohexanone
- SMR000554641
- DVC
- NCGC00164486-01
- MLS000881144
- MLS000881192
- MLS001194951
- SCHEMBL554417
- Cyclohexanone,6-vanillylidene-
- Cyclohexanone,6-divanillylidene-
- cid_1550234
- HMS642D03
- CHEBI:135543
- DHKKONBXGAAFTB-OTYYAQKOSA-N
- HMS2865P11
- NSC26727
- BDBM50067033
- NSC652893
- AKOS001571214
- NSC-652893
- NCGC00164486-02
- NCGC00164486-03
- HY-107336
- CS-0028171
- WLN: L6YVYTJ AU1R DQ CO1& CU1R DQ CO1
- BRD-K59866480-001-07-3
- 2,6-Bis-(4-hydroxy-3-methoxy-benzylidene)-cyclohexanone
- Cyclohexanone,6-bis[(4-hydroxy-3-methoxyphenyl)methylene]-
- 2,6-bis((3-methoxy-4-hydroxyphenyl)methylene)-cyclohexanone
- 2,6-Bis((4-hydroxy-3-methoxyphenyl)methylene)cyclohexan-1-one
- (2E,6E)-2,6-bis[(4-hydroxy-3-methoxy-phenyl)methylene]cyclohexanone
- 2,6-Bis-[1-(4-hydroxy-3-methoxy-phenyl)-meth-(E)-ylidene]-cyclohexanone
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
366.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
366.14672380 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
366.14672380 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
76 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
533
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
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Cyclovalone (annotation moved to)
PubMed Count
Chemical Assessment
IMAP assessments - Cyclohexanone, 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylene]-: Human health tier I assessment
IMAP assessments - Cyclohexanone, 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylene]-: Environment tier I assessment
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DHKKONBXGAAFTB-OTYYAQKOSA-N
- Australian Industrial Chemicals Introduction Scheme (AICIS)Cyclohexanone, 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylene]-https://services.industrialchemicals.gov.au/search-assessments/
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice
- ChEBI
- ChEMBLLICENSEAccess 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)
- Springer Nature
- The Cambridge Structural Database
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlcyclovalonehttps://www.ncbi.nlm.nih.gov/mesh/2006714
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388738431https://pubchem.ncbi.nlm.nih.gov/substance/388738431
CONTENTS