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(1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one

PubChem CID
10608874
Structure
(1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one_small.png
(1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one_3D_Structure.png
(1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one__Crystal_Structure.png
Molecular Formula
Molecular Weight
218.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2025-01-11
Description
(1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one has been reported in Tanacetum vulgare with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one.png

1.2 3D Conformer

1.3 Crystal Structures

1 of 2
View All
CCDC Number
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3/t11-,12+,13-,15+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

KTPOZFYJWLGJGH-SFDCQRBFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@]2(CCCC3(C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H22O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
218.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
218.167065321 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
218.167065321 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
390
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Source of Spectrum
SRH-2022-6313-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Literature

6.1 Consolidated References

7 Taxonomy

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

8 Classification

8.1 LOTUS Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The 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/
  2. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  3. The Cambridge Structural Database
  4. 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/
    (1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
    https://www.wikidata.org/wiki/Q105145910
  5. SpectraBase
    2,6,6,11-Tetramethyltricyclo(5.4.0.0(2,8))undec-10-en-9-one
    https://spectrabase.com/spectrum/3P3UGR46Z6H
  6. Wikidata
    (1R,2R,7S,8R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
    https://www.wikidata.org/wiki/Q105145910
  7. PubChem
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS