3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione

C13H14O4 — CID 67670827

IUPAC3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione
SMILESCOC1=C(OC)C(=O)C23CC=CC(C2)C3C1=O
InChIInChI=1S/C13H14O4/c1-16-10-9(14)8-7-4-3-5-13(8,6-7)12(15)11(10)17-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyHWZPCWOQMRDEEV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.23
Rot. Bonds2

About 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione

3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione (PubChem CID 67670827) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione.

Molecular Properties

Compound Name3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione
PubChem CID67670827
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione
SMILESCOC1=C(OC)C(=O)C23CC=CC(C2)C3C1=O
InChIInChI=1S/C13H14O4/c1-16-10-9(14)8-7-4-3-5-13(8,6-7)12(15)11(10)17-2/h3-4,7-8H,5-6H2,1-2H3
InChIKeyHWZPCWOQMRDEEV-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-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 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione?
The IUPAC name of 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione (CID 67670827) is 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione.
What is the SMILES notation for 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione?
The canonical SMILES for 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione is COC1=C(OC)C(=O)C23CC=CC(C2)C3C1=O.
What is the InChIKey of 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione?
The InChIKey is HWZPCWOQMRDEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-16-10-9(14)8-7-4-3-5-13(8,6-7)12(15)11(10)17-2/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione?
3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione has a molecular weight of 234.25 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxytricyclo[5.3.1.01,6]undeca-3,8-diene-2,5-dione is sourced from PubChem (CID 67670827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).