4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione

C9H8O3 — CID 57176543

IUPAC4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
SMILESO=C1OC(=O)C2C3CC=C(C3)C12
InChIInChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1,5-7H,2-3H2
InChIKeyXEYXUHHUBKWOAE-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.65
Rot. Bonds

About 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione

4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione (PubChem CID 57176543) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione.

Molecular Properties

Compound Name4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
PubChem CID57176543
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
SMILESO=C1OC(=O)C2C3CC=C(C3)C12
InChIInChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1,5-7H,2-3H2
InChIKeyXEYXUHHUBKWOAE-UHFFFAOYSA-N
XLogP0.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione?
The IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione (CID 57176543) is 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione.
What is the SMILES notation for 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione?
The canonical SMILES for 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione is O=C1OC(=O)C2C3CC=C(C3)C12.
What is the InChIKey of 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione?
The InChIKey is XEYXUHHUBKWOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1,5-7H,2-3H2.
What are the key properties of 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione?
4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione has a molecular weight of 164.16 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione is sourced from PubChem (CID 57176543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).