2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione

C10H12O3 — CID 14478701

IUPAC2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione
SMILESO=C1CC2CCCC3OC(=O)C1C23
InChIInChI=1S/C10H12O3/c11-6-4-5-2-1-3-7-8(5)9(6)10(12)13-7/h5,7-9H,1-4H2
InChIKeyVNZYWEDHRWEDGB-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.92
Rot. Bonds

About 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione

2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione (PubChem CID 14478701) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione.

Molecular Properties

Compound Name2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione
PubChem CID14478701
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione
SMILESO=C1CC2CCCC3OC(=O)C1C23
InChIInChI=1S/C10H12O3/c11-6-4-5-2-1-3-7-8(5)9(6)10(12)13-7/h5,7-9H,1-4H2
InChIKeyVNZYWEDHRWEDGB-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.92
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 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione?
The IUPAC name of 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione (CID 14478701) is 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione.
What is the SMILES notation for 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione?
The canonical SMILES for 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione is O=C1CC2CCCC3OC(=O)C1C23.
What is the InChIKey of 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione?
The InChIKey is VNZYWEDHRWEDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-6-4-5-2-1-3-7-8(5)9(6)10(12)13-7/h5,7-9H,1-4H2.
What are the key properties of 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione?
2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione has a molecular weight of 180.20 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxatricyclo[5.3.1.04,11]undecane-3,5-dione is sourced from PubChem (CID 14478701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).