An official website of the United States government

(1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol

PubChem CID
181557
Structure
(1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol_small.png
(1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol_3D_Structure.png
Molecular Formula
Synonyms
  • 38022-97-8
  • Ageratriol
  • (1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol
  • DTXSID50958986
  • (1R,3S,5S,7R)-2,8-Bis(methylene)-5-(1-methylethenyl)-1,3,7-cyclodecanetriol
Molecular Weight
252.35 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18
Description
(1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol has been reported in Achillea ageratum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H24O3/c1-9(2)12-7-14(17)10(3)5-6-13(16)11(4)15(18)8-12/h12-18H,1,3-8H2,2H3/t12-,13+,14+,15-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QVMGKSVFLSTTEO-YJNKXOJESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=C)[C@H]1C[C@H](C(=C)CC[C@H](C(=C)[C@H](C1)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H24O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

38022-97-8

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 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
252.35 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
252.17254462 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
252.17254462 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
60.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
346
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)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

7 Biological Test Results

7.1 BioAssay Results

8 Taxonomy

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

9 Classification

9.1 ChemIDplus

9.2 NORMAN Suspect List Exchange Classification

9.3 EPA DSSTox Classification

9.4 LOTUS Tree

9.5 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    2,8-Dimethylidene-5-(prop-1-en-2-yl)cyclodecane-1,3,7-triol
    https://comptox.epa.gov/dashboard/DTXSID50958986
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Japan Chemical Substance Dictionary (Nikkaji)
  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,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol
    https://www.wikidata.org/wiki/Q82939566
  5. Wikidata
    (1R,3S,5S,7R)-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol
    https://www.wikidata.org/wiki/Q82939566
  6. PubChem
  7. 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/
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS