3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione

C9H8O3 — CID 58729945

IUPAC3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione
SMILESO=C1OC(=O)C23CC=C(CC12)C3
InChIInChI=1S/C9H8O3/c10-7-6-3-5-1-2-9(6,4-5)8(11)12-7/h1,6H,2-4H2
InChIKeyOJTQFVSZGJIYBS-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.80
Rot. Bonds

About 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione

3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione (PubChem CID 58729945) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione.

Molecular Properties

Compound Name3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione
PubChem CID58729945
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione
SMILESO=C1OC(=O)C23CC=C(CC12)C3
InChIInChI=1S/C9H8O3/c10-7-6-3-5-1-2-9(6,4-5)8(11)12-7/h1,6H,2-4H2
InChIKeyOJTQFVSZGJIYBS-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione?
The IUPAC name of 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione (CID 58729945) is 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione.
What is the SMILES notation for 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione?
The canonical SMILES for 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione is O=C1OC(=O)C23CC=C(CC12)C3.
What is the InChIKey of 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione?
The InChIKey is OJTQFVSZGJIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-7-6-3-5-1-2-9(6,4-5)8(11)12-7/h1,6H,2-4H2.
What are the key properties of 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione?
3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione has a molecular weight of 164.16 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatricyclo[5.2.1.01,5]dec-7-ene-2,4-dione is sourced from PubChem (CID 58729945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).