Grindelic acid methyl ester
PubChem CID
7302450
Structure
Molecular Formula
Synonyms
- Grindelic acid methyl ester
- Methyl grindelate
- Methyl grindeloate
- 1438-58-0
- Grindelic acid methyl ester [MI]
Molecular Weight
334.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-07-29
- Modify:2025-01-04
Description
Grindelic acid methyl ester has been reported in Grindelia hirsutula, Xanthocephalum gymnospermoides, and other organisms with data available.
Chemical Structure Depiction
methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C21H34O3/c1-15-8-9-16-18(2,3)10-7-11-20(16,5)21(15)13-12-19(4,24-21)14-17(22)23-6/h8,16H,7,9-14H2,1-6H3/t16-,19-,20-,21+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
TWPKVIVCLJTFPY-LRGNLBRXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC[C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)OC)(CCCC2(C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H34O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
1438-58-0
- Grindelic acid methyl ester
- Methyl grindelate
- Methyl grindeloate
- 1438-58-0
- Grindelic acid methyl ester [MI]
- UNII-766CLX68VM
- Grindelic acid methyl ester, (-)-
- 766CLX68VM
- Labd-7-en-15-oic acid, 9,13-epoxy-, methyl ester
- methyl 2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
- Spiro(furan-2(3H),1'(4'H)-naphthalene)-5-acetic acid, 4,4'a,5,5',6',7',8',8'a-octahydro-2',5,5',5',8'a-pentamethyl-, methyl ester, (1'R,4'as,5S,8'as)-
- (2R,5S)-4,4/'aalpha,5,5/',6/',7/',8/',8/'a-Octahydro-2/',5,5/',5/',8/'abeta-pentamethylspiro[furan-2(3H),1/
- methyl 2-((2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro(2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane)-2'-yl)acetate
- Methyl grindelic acid
- CHEMBL2419213
- Q27266459
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
334.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
334.25079494 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
334.25079494 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
563
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
4
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 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
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- 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.html
- ChemIDplusGrindelic acid methyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001438580ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingGRINDELIC ACID METHYL ESTERhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/766CLX68VM
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Grindelic acid methyl esterhttps://www.wikidata.org/wiki/Q27266459LOTUS Treehttps://lotus.naturalproducts.net/
- SpectraBaseMETHYL_GRINDELATEhttps://spectrabase.com/spectrum/IUew587SeI8
- Wikidatagrindelic acid methyl esterhttps://www.wikidata.org/wiki/Q27266459
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS