Sesquicarene
PubChem CID
11074502
Structure
Molecular Formula
Synonyms
- Sesquicarene
- 20479-23-6
- (-)-Sesquicarene
- UNII-D809DOS894
- D809DOS894
Molecular Weight
204.35 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-26
- Modify:2025-01-18
Description
Sesquicarene is a sesquiterpenoid.
Sesquicarene has been reported in Onoseris acerifolia with data available.
Chemical Structure Depiction
(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)10-14(13)15/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,15+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MZOWOHKNFKJFFD-RRFJBIMHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=C[C@@H]2[C@@H]([C@@]2(C)CCC=C(C)C)CC1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H24
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- Sesquicarene
- 20479-23-6
- (-)-Sesquicarene
- UNII-D809DOS894
- D809DOS894
- 2-Norcarene, 3,7-dimethyl-7-(4-methyl-3-pentenyl)-
- Bicyclo(4.1.0)hept-2-ene, 3,7-dimethyl-7-(4-methyl-3-penten-1-yl)-, (1R,6S,7R)-
- Bicyclo(4.1.0)hept-2-ene, 3,7-dimethyl-7-(4-methyl-3-pentenyl)-, (1R,6S,7R)-
- Bicyclo(4.1.0)hept-2-ene, 3,7-dimethyl-7-(4-methyl-3-pentenyl)-, (1R-(1alpha,6alpha,7alpha))-
- (1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene
- CHEBI:80901
- DTXSID00942653
- LMPR0103070001
- DB-299463
- C17065
- Q27151399
- 3,7-DIMETHYL-7-(4-METHYLPENT-3-EN-1-YL)BICYCLO[4.1.0]HEPT-2-ENE
- (1R,6s,7r)-3,7-dimethyl -7-(4-methyl -3-pentenyl )bicyclo[4.1.0]hepta-2-ene
- BICYCLO(4.1.0)HEPT-2-ENE, 3,7-DIMETHYL-7-(4-METHYL-3-PENTENYL)-, (1R-(1.ALPHA.,6.ALPHA.,7.ALPHA.))-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
204.35 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.8
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
0
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
204.187800766 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
204.187800766 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
304
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
3
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)
Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
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
- CAS Common ChemistryLICENSEThe 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/(1R,6S,7R)-3,7-Dimethyl-7-(4-methyl-3-penten-1-yl)bicyclo[4.1.0]hept-2-enehttps://commonchemistry.cas.org/detail?cas_rn=20479-23-6
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox3,7-Dimethyl-7-(4-methylpent-3-en-1-yl)bicyclo[4.1.0]hept-2-enehttps://comptox.epa.gov/dashboard/DTXSID00942653CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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#linking
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Sesquicarenehttps://www.wikidata.org/wiki/Q27151399LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlPhytochemical compoundshttp://www.genome.jp/kegg-bin/get_htext?br08003.keg
- LIPID MAPS(-)-Sesquicarenehttps://lipidmaps.org/databases/lmsd/LMPR0103070001Lipid Classificationhttps://www.lipidmaps.org/
- Natural Product Activity and Species Source (NPASS)
- Metabolomics Workbench
- SpectraBase(1R*,6S*,7R*)-3,7-Dimethyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-enehttps://spectrabase.com/spectrum/C3CADmRcu4Q
- 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/
- Wikidatasesquicarenehttps://www.wikidata.org/wiki/Q27151399
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS