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1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)-

PubChem CID
88900
Structure
1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)-_small.png
1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)-_3D_Structure.png
Molecular Formula
Synonyms
  • 1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)-
  • 21441-72-5
  • Cedr-8-en-15-ol
  • J5VQV01QRM
  • ((3R,3aS,7R,8aS)-3,8,8-Trimethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulen-6-yl)methanol
Molecular Weight
220.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-07
Description
1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)- has been reported in Chrysanthemum indicum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2R,5S,7R)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undec-8-enyl]methanol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12+,13+,15+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

FUZABTYGEVJEPT-HTUGSXCWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)CO
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C15H24O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
220.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
220.182715385 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
220.182715385 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
20.2Ų
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
341
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 2019.01.04)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)-: INACTIVE

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Thieme References

7.4 Nature Journal References

7.5 Chemical Co-Occurrences in Literature

7.6 Chemical-Gene Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

9 Taxonomy

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

10 Classification

10.1 ChemIDplus

10.2 NORMAN Suspect List Exchange Classification

10.3 EPA DSSTox Classification

10.4 EPA TSCA and CDR Classification

10.5 LOTUS Tree

10.6 EPA Substance Registry Services Tree

10.7 MolGenie Organic Chemistry Ontology

11 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. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)-
    https://comptox.epa.gov/dashboard/DTXSID10884797
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. European Chemicals Agency (ECHA)
    LICENSE
    Use 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
    [3R-(3α,3aβ,7β,8aα)]-2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-1H-3a,7-methanoazulene-6-methanol
    https://echa.europa.eu/substance-information/-/substanceinfo/100.040.340
  6. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless 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
  7. Japan Chemical Substance Dictionary (Nikkaji)
  8. 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/
    1H-3a,7-Methanoazulene-6-methanol, 2,3,4,7,8,8a-hexahydro-3,8,8-trimethyl-, (3R,3aS,7R,8aS)-
    https://www.wikidata.org/wiki/Q76006102
  9. Nature Chemistry
  10. Springer Nature
  11. Thieme Chemistry
    LICENSE
    The 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/
  12. Wikidata
  13. PubChem
  14. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  15. EPA Substance Registry Services
  16. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  17. PATENTSCOPE (WIPO)
CONTENTS