[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate

C10H14O2 — CID 12740347

IUPAC[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C10H14O2/c1-7(11)12-10-5-3-8-2-4-9(10)6-8/h3,5,8-10H,2,4,6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyDGZKYILIYJVGCB-OPRDCNLKSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds1

About [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate

[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate (PubChem CID 12740347) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate
PubChem CID12740347
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C10H14O2/c1-7(11)12-10-5-3-8-2-4-9(10)6-8/h3,5,8-10H,2,4,6H2,1H3/t8-,9-,10-/m1/s1
InChIKeyDGZKYILIYJVGCB-OPRDCNLKSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
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

(1S,4S,5R)-4-methoxybicyclo[3.2.1]oct-2-ene
CID 13040725
4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene
CID 558067
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl] acetate
CID 13377895
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
CID 66605117
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1R,2R,4R,5R)-5-hydroxy-2-bicyclo[2.2.2]octanyl] acetate
CID 14900530

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate?
The IUPAC name of [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate (CID 12740347) is [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate.
What is the SMILES notation for [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate?
The canonical SMILES for [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate is CC(=O)O[C@@H]1C=C[C@H]2CC[C@@H]1C2.
What is the InChIKey of [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate?
The InChIKey is DGZKYILIYJVGCB-OPRDCNLKSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(11)12-10-5-3-8-2-4-9(10)6-8/h3,5,8-10H,2,4,6H2,1H3/t8-,9-,10-/m1/s1.
What are the key properties of [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate?
[(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate has a molecular weight of 166.22 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-bicyclo[3.2.1]oct-3-enyl] acetate is sourced from PubChem (CID 12740347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).