[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate

C12H12O3 — CID 101145646

IUPAC[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate
SMILESCC(=O)OC1=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H12O3/c1-6(13)15-10-5-9(14)11-7-2-3-8(4-7)12(10)11/h2-3,5,7-8,11-12H,4H2,1H3/t7-,8+,11+,12-/m1/s1
InChIKeyQLAUVINNNBAKGC-UFGYURQFSA-N
MW204.22 g/mol
LogP1.45
Rot. Bonds1

About [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate

[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate (PubChem CID 101145646) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate
PubChem CID101145646
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate
SMILESCC(=O)OC1=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H12O3/c1-6(13)15-10-5-9(14)11-7-2-3-8(4-7)12(10)11/h2-3,5,7-8,11-12H,4H2,1H3/t7-,8+,11+,12-/m1/s1
InChIKeyQLAUVINNNBAKGC-UFGYURQFSA-N
XLogP1.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.45
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 [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate?
The IUPAC name of [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate (CID 101145646) is [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate.
What is the SMILES notation for [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate?
The canonical SMILES for [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate is CC(=O)OC1=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate?
The InChIKey is QLAUVINNNBAKGC-UFGYURQFSA-N. The full InChI is InChI=1S/C12H12O3/c1-6(13)15-10-5-9(14)11-7-2-3-8(4-7)12(10)11/h2-3,5,7-8,11-12H,4H2,1H3/t7-,8+,11+,12-/m1/s1.
What are the key properties of [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate?
[(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate has a molecular weight of 204.22 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7S)-5-oxo-3-tricyclo[5.2.1.02,6]deca-3,8-dienyl] acetate is sourced from PubChem (CID 101145646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).