8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione

C7H6O3 — CID 66602031

IUPAC8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESO=C1CC(=O)C2C=CC1O2
InChIInChI=1S/C7H6O3/c8-4-3-5(9)7-2-1-6(4)10-7/h1-2,6-7H,3H2
InChIKeyZLRIHYJRTHLMPN-UHFFFAOYSA-N
MW138.12 g/mol
LogP-0.15
Rot. Bonds

About 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione

8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione (PubChem CID 66602031) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione.

Molecular Properties

Compound Name8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
PubChem CID66602031
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
SMILESO=C1CC(=O)C2C=CC1O2
InChIInChI=1S/C7H6O3/c8-4-3-5(9)7-2-1-6(4)10-7/h1-2,6-7H,3H2
InChIKeyZLRIHYJRTHLMPN-UHFFFAOYSA-N
XLogP-0.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione 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 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The IUPAC name of 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione (CID 66602031) is 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione.
What is the SMILES notation for 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The canonical SMILES for 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione is O=C1CC(=O)C2C=CC1O2.
What is the InChIKey of 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
The InChIKey is ZLRIHYJRTHLMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-4-3-5(9)7-2-1-6(4)10-7/h1-2,6-7H,3H2.
What are the key properties of 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione?
8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione has a molecular weight of 138.12 g/mol, XLogP of -0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione is sourced from PubChem (CID 66602031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).