7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate

C8H6O3 — CID 18943266

IUPAC7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
SMILESCC(=O)Oc1cc2ccc1o2
InChIInChI=1S/C8H6O3/c1-5(9)10-8-4-6-2-3-7(8)11-6/h2-4H,1H3
InChIKeyXYXXUZKZZMGUSL-UHFFFAOYSA-N
MW150.13 g/mol
LogP1.80
Rot. Bonds1

About 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate

7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate (PubChem CID 18943266) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
PubChem CID18943266
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate
SMILESCC(=O)Oc1cc2ccc1o2
InChIInChI=1S/C8H6O3/c1-5(9)10-8-4-6-2-3-7(8)11-6/h2-4H,1H3
InChIKeyXYXXUZKZZMGUSL-UHFFFAOYSA-N
XLogP1.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate?
The IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate (CID 18943266) is 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate?
The canonical SMILES for 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate is CC(=O)Oc1cc2ccc1o2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate?
The InChIKey is XYXXUZKZZMGUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c1-5(9)10-8-4-6-2-3-7(8)11-6/h2-4H,1H3.
What are the key properties of 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate?
7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate has a molecular weight of 150.13 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl acetate is sourced from PubChem (CID 18943266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).