[(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate

C13H18O3 — CID 11160381

IUPAC[(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate
SMILESC=CC[C@]1(OC(C)=O)C[C@H]2CC[C@@H]1C(=O)C2
InChIInChI=1S/C13H18O3/c1-3-6-13(16-9(2)14)8-10-4-5-11(13)12(15)7-10/h3,10-11H,1,4-8H2,2H3/t10-,11+,13-/m0/s1
InChIKeyZRLMIUJYLASXSD-LOWVWBTDSA-N
MW222.28 g/mol
LogP2.25
Rot. Bonds3

About [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate

[(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate (PubChem CID 11160381) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate
PubChem CID11160381
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate
SMILESC=CC[C@]1(OC(C)=O)C[C@H]2CC[C@@H]1C(=O)C2
InChIInChI=1S/C13H18O3/c1-3-6-13(16-9(2)14)8-10-4-5-11(13)12(15)7-10/h3,10-11H,1,4-8H2,2H3/t10-,11+,13-/m0/s1
InChIKeyZRLMIUJYLASXSD-LOWVWBTDSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate?
The IUPAC name of [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate (CID 11160381) is [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate.
What is the SMILES notation for [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate?
The canonical SMILES for [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate is C=CC[C@]1(OC(C)=O)C[C@H]2CC[C@@H]1C(=O)C2.
What is the InChIKey of [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate?
The InChIKey is ZRLMIUJYLASXSD-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-6-13(16-9(2)14)8-10-4-5-11(13)12(15)7-10/h3,10-11H,1,4-8H2,2H3/t10-,11+,13-/m0/s1.
What are the key properties of [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate?
[(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate has a molecular weight of 222.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-6-oxo-2-prop-2-enyl-2-bicyclo[2.2.2]octanyl] acetate is sourced from PubChem (CID 11160381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).