3-oxatricyclo[3.3.1.02,4]nonane

C8H12O — CID 87443945

IUPAC3-oxatricyclo[3.3.1.02,4]nonane
SMILESC1CC2CC(C1)C1OC21
InChIInChI=1S/C8H12O/c1-2-5-4-6(3-1)8-7(5)9-8/h5-8H,1-4H2
InChIKeyCXHFTDKGDIQRFJ-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.57
Rot. Bonds

About 3-oxatricyclo[3.3.1.02,4]nonane

3-oxatricyclo[3.3.1.02,4]nonane (PubChem CID 87443945) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-oxatricyclo[3.3.1.02,4]nonane.

Molecular Properties

Compound Name3-oxatricyclo[3.3.1.02,4]nonane
PubChem CID87443945
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-oxatricyclo[3.3.1.02,4]nonane
SMILESC1CC2CC(C1)C1OC21
InChIInChI=1S/C8H12O/c1-2-5-4-6(3-1)8-7(5)9-8/h5-8H,1-4H2
InChIKeyCXHFTDKGDIQRFJ-UHFFFAOYSA-N
XLogP1.57
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxatricyclo[3.3.1.02,4]nonane?
The IUPAC name of 3-oxatricyclo[3.3.1.02,4]nonane (CID 87443945) is 3-oxatricyclo[3.3.1.02,4]nonane.
What is the SMILES notation for 3-oxatricyclo[3.3.1.02,4]nonane?
The canonical SMILES for 3-oxatricyclo[3.3.1.02,4]nonane is C1CC2CC(C1)C1OC21.
What is the InChIKey of 3-oxatricyclo[3.3.1.02,4]nonane?
The InChIKey is CXHFTDKGDIQRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-5-4-6(3-1)8-7(5)9-8/h5-8H,1-4H2.
What are the key properties of 3-oxatricyclo[3.3.1.02,4]nonane?
3-oxatricyclo[3.3.1.02,4]nonane has a molecular weight of 124.18 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatricyclo[3.3.1.02,4]nonane is sourced from PubChem (CID 87443945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).