3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione

C10H12O3 — CID 23264610

IUPAC3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione
SMILESCC12OC1C(=O)C1C(C2=O)C1(C)C
InChIInChI=1S/C10H12O3/c1-9(2)4-5(9)7(12)10(3)8(13-10)6(4)11/h4-5,8H,1-3H3
InChIKeyOZFOWLVHWVUCGW-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.57
Rot. Bonds

About 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione

3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione (PubChem CID 23264610) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione.

Molecular Properties

Compound Name3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione
PubChem CID23264610
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione
SMILESCC12OC1C(=O)C1C(C2=O)C1(C)C
InChIInChI=1S/C10H12O3/c1-9(2)4-5(9)7(12)10(3)8(13-10)6(4)11/h4-5,8H,1-3H3
InChIKeyOZFOWLVHWVUCGW-UHFFFAOYSA-N
XLogP0.57
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-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 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione?
The IUPAC name of 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione (CID 23264610) is 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione.
What is the SMILES notation for 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione?
The canonical SMILES for 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione is CC12OC1C(=O)C1C(C2=O)C1(C)C.
What is the InChIKey of 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione?
The InChIKey is OZFOWLVHWVUCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-9(2)4-5(9)7(12)10(3)8(13-10)6(4)11/h4-5,8H,1-3H3.
What are the key properties of 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione?
3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione has a molecular weight of 180.20 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane-2,6-dione is sourced from PubChem (CID 23264610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).