[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate

C9H12O2 — CID 1268036

IUPAC[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyDRWRVXAXXGJZIO-YIZRAAEISA-N
MW152.19 g/mol
LogP1.51
Rot. Bonds1

About [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate

[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate (PubChem CID 1268036) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
PubChem CID1268036
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyDRWRVXAXXGJZIO-YIZRAAEISA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
CID 19379180
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] formate
CID 101061525
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
CID 101492909
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
2-bicyclo[2.2.1]hept-5-enyl 2-(diethylamino)ethyl carbonate
CID 69302957
1-O-(2-bicyclo[2.2.1]hept-5-enyl) 3-O-(1-hydroxy-2,2-dimethylpropyl) propanedioate
CID 22616782
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
[4-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)phenyl] acetate
CID 68583986
2-(2-bicyclo[2.2.1]hept-5-enyloxycarbonyl)-2-tert-butyl-4,4-dimethylpentanoic acid
CID 70171693
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492910
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-hydroxy-2-phenylacetate
CID 101492912
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The IUPAC name of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate (CID 1268036) is [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate.
What is the SMILES notation for [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The canonical SMILES for [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate is CC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
The InChIKey is DRWRVXAXXGJZIO-YIZRAAEISA-N. The full InChI is InChI=1S/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate?
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate has a molecular weight of 152.19 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate is sourced from PubChem (CID 1268036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).