3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione

C10H8O4 — CID 175141635

IUPAC3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione
SMILESO=C1OCc2ccc(cc2)COC1=O
InChIInChI=1S/C10H8O4/c11-9-10(12)14-6-8-2-1-7(3-4-8)5-13-9/h1-4H,5-6H2
InChIKeyGVKKRUYTIWABJX-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.79
Rot. Bonds

About 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione

3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione (PubChem CID 175141635) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione.

Molecular Properties

Compound Name3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione
PubChem CID175141635
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione
SMILESO=C1OCc2ccc(cc2)COC1=O
InChIInChI=1S/C10H8O4/c11-9-10(12)14-6-8-2-1-7(3-4-8)5-13-9/h1-4H,5-6H2
InChIKeyGVKKRUYTIWABJX-UHFFFAOYSA-N
XLogP0.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-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 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione?
The IUPAC name of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione (CID 175141635) is 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione.
What is the SMILES notation for 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione?
The canonical SMILES for 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione is O=C1OCc2ccc(cc2)COC1=O.
What is the InChIKey of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione?
The InChIKey is GVKKRUYTIWABJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4/c11-9-10(12)14-6-8-2-1-7(3-4-8)5-13-9/h1-4H,5-6H2.
What are the key properties of 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione?
3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione has a molecular weight of 192.17 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-4,5-dione is sourced from PubChem (CID 175141635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).