3-oxatricyclo[4.2.0.02,4]octan-7-one

C7H8O2 — CID 556833

IUPAC3-oxatricyclo[4.2.0.02,4]octan-7-one
SMILESO=C1CC2C1CC1OC12
InChIInChI=1S/C7H8O2/c8-5-1-4-3(5)2-6-7(4)9-6/h3-4,6-7H,1-2H2
InChIKeyGJTMXOICTLOFHO-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.36
Rot. Bonds

About 3-oxatricyclo[4.2.0.02,4]octan-7-one

3-oxatricyclo[4.2.0.02,4]octan-7-one (PubChem CID 556833) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-oxatricyclo[4.2.0.02,4]octan-7-one.

Molecular Properties

Compound Name3-oxatricyclo[4.2.0.02,4]octan-7-one
PubChem CID556833
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3-oxatricyclo[4.2.0.02,4]octan-7-one
SMILESO=C1CC2C1CC1OC12
InChIInChI=1S/C7H8O2/c8-5-1-4-3(5)2-6-7(4)9-6/h3-4,6-7H,1-2H2
InChIKeyGJTMXOICTLOFHO-UHFFFAOYSA-N
XLogP0.36
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-oxatricyclo[4.2.0.02,4]octan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxatricyclo[4.2.0.02,4]octan-7-one?
The IUPAC name of 3-oxatricyclo[4.2.0.02,4]octan-7-one (CID 556833) is 3-oxatricyclo[4.2.0.02,4]octan-7-one.
What is the SMILES notation for 3-oxatricyclo[4.2.0.02,4]octan-7-one?
The canonical SMILES for 3-oxatricyclo[4.2.0.02,4]octan-7-one is O=C1CC2C1CC1OC12.
What is the InChIKey of 3-oxatricyclo[4.2.0.02,4]octan-7-one?
The InChIKey is GJTMXOICTLOFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c8-5-1-4-3(5)2-6-7(4)9-6/h3-4,6-7H,1-2H2.
What are the key properties of 3-oxatricyclo[4.2.0.02,4]octan-7-one?
3-oxatricyclo[4.2.0.02,4]octan-7-one has a molecular weight of 124.14 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatricyclo[4.2.0.02,4]octan-7-one is sourced from PubChem (CID 556833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).