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Cyclocerberidol

PubChem CID
14466834
Structure
Cyclocerberidol_small.png
Cyclocerberidol_3D_Structure.png
Molecular Formula
Synonyms
  • Cyclocerberidol
  • 126594-66-9
  • (1S)-2alpha,5alpha-(Epoxymethano)-1-hydroxymethyl-2-(2-hydroxyethyl)cyclopentan-1beta-ol
  • 1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol
  • SCHEMBL420613
Molecular Weight
188.22 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-09
  • Modify:
    2025-01-25
Description
Cyclocerberidol has been reported in Cerbera odollam and Cerbera manghas with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cyclocerberidol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-13-8)9(8,12)6-11/h7,10-12H,1-6H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ZTVGFVPGILCAPR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1CC2(C(C1CO2)(CO)O)CCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H16O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 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
188.22 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-1.3
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
4
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
188.10485899 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
188.10485899 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
69.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
208
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
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 Patents

7.1 Depositor-Supplied Patent Identifiers

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 LOTUS Tree

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS