4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione

C12H14O3 — CID 5238358

IUPAC4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione
SMILESO=C1OC(=O)C2C3C=CC(CCCC3)C12
InChIInChI=1S/C12H14O3/c13-11-9-7-3-1-2-4-8(6-5-7)10(9)12(14)15-11/h5-10H,1-4H2
InChIKeyURCPRWSOPFAFOE-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.68
Rot. Bonds

About 4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione

4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione (PubChem CID 5238358) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione.

Molecular Properties

Compound Name4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione
PubChem CID5238358
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione
SMILESO=C1OC(=O)C2C3C=CC(CCCC3)C12
InChIInChI=1S/C12H14O3/c13-11-9-7-3-1-2-4-8(6-5-7)10(9)12(14)15-11/h5-10H,1-4H2
InChIKeyURCPRWSOPFAFOE-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.68
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[5.4.2.02,6]tridec-12-ene-3,5-dione?
The IUPAC name of 4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione (CID 5238358) is 4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione.
What is the SMILES notation for 4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione?
The canonical SMILES for 4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione is O=C1OC(=O)C2C3C=CC(CCCC3)C12.
What is the InChIKey of 4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione?
The InChIKey is URCPRWSOPFAFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-11-9-7-3-1-2-4-8(6-5-7)10(9)12(14)15-11/h5-10H,1-4H2.
What are the key properties of 4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione?
4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione has a molecular weight of 206.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[5.4.2.02,6]tridec-12-ene-3,5-dione is sourced from PubChem (CID 5238358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).