[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate

C8H10O3 — CID 10855680

IUPAC[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H10O3/c1-5(9)10-8-4-6-2-3-7(8)11-6/h2-3,6-8H,4H2,1H3/t6-,7+,8+/m1/s1
InChIKeyLCKVRIUGYLJLHZ-CSMHCCOUSA-N
MW154.16 g/mol
LogP0.65
Rot. Bonds1

About [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate

[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate (PubChem CID 10855680) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
PubChem CID10855680
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H10O3/c1-5(9)10-8-4-6-2-3-7(8)11-6/h2-3,6-8H,4H2,1H3/t6-,7+,8+/m1/s1
InChIKeyLCKVRIUGYLJLHZ-CSMHCCOUSA-N
XLogP0.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
CID 156682389
7-oxabicyclo[2.2.1]hept-5-en-2-yl propane-2-sulfonate
CID 87660491
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342
ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 69022087
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate
CID 74073405
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The IUPAC name of [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate (CID 10855680) is [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate.
What is the SMILES notation for [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The canonical SMILES for [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate is CC(=O)O[C@H]1C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
The InChIKey is LCKVRIUGYLJLHZ-CSMHCCOUSA-N. The full InChI is InChI=1S/C8H10O3/c1-5(9)10-8-4-6-2-3-7(8)11-6/h2-3,6-8H,4H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate?
[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate has a molecular weight of 154.16 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate is sourced from PubChem (CID 10855680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).