5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione

C9H8O3 — CID 151740083

IUPAC5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione
SMILESO=C1OC(=O)C2CC3C=C1C2C3
InChIInChI=1S/C9H8O3/c10-8-6-2-4-1-5(6)7(3-4)9(11)12-8/h2,4-5,7H,1,3H2
InChIKeyRMINLEQVYKBJOR-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.65
Rot. Bonds

About 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione

5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione (PubChem CID 151740083) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione.

Molecular Properties

Compound Name5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione
PubChem CID151740083
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione
SMILESO=C1OC(=O)C2CC3C=C1C2C3
InChIInChI=1S/C9H8O3/c10-8-6-2-4-1-5(6)7(3-4)9(11)12-8/h2,4-5,7H,1,3H2
InChIKeyRMINLEQVYKBJOR-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione?
The IUPAC name of 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione (CID 151740083) is 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione.
What is the SMILES notation for 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione?
The canonical SMILES for 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione is O=C1OC(=O)C2CC3C=C1C2C3.
What is the InChIKey of 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione?
The InChIKey is RMINLEQVYKBJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-8-6-2-4-1-5(6)7(3-4)9(11)12-8/h2,4-5,7H,1,3H2.
What are the key properties of 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione?
5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-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 5-oxatricyclo[5.2.1.03,8]dec-2-ene-4,6-dione is sourced from PubChem (CID 151740083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).