2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione

C11H12O4 — CID 140968360

IUPAC2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione
SMILESO=C1OC2C=CC3CCCC2(C3)OC1=O
InChIInChI=1S/C11H12O4/c12-9-10(13)15-11-5-1-2-7(6-11)3-4-8(11)14-9/h3-4,7-8H,1-2,5-6H2
InChIKeyZIUTWVSOYBYOJZ-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.95
Rot. Bonds

About 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione

2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione (PubChem CID 140968360) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione.

Molecular Properties

Compound Name2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione
PubChem CID140968360
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione
SMILESO=C1OC2C=CC3CCCC2(C3)OC1=O
InChIInChI=1S/C11H12O4/c12-9-10(13)15-11-5-1-2-7(6-11)3-4-8(11)14-9/h3-4,7-8H,1-2,5-6H2
InChIKeyZIUTWVSOYBYOJZ-UHFFFAOYSA-N
XLogP0.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione?
The IUPAC name of 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione (CID 140968360) is 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione.
What is the SMILES notation for 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione?
The canonical SMILES for 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione is O=C1OC2C=CC3CCCC2(C3)OC1=O.
What is the InChIKey of 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione?
The InChIKey is ZIUTWVSOYBYOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c12-9-10(13)15-11-5-1-2-7(6-11)3-4-8(11)14-9/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione?
2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione has a molecular weight of 208.21 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione is sourced from PubChem (CID 140968360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).