3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one

C6H6O4 — CID 18534288

IUPAC3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C1C2COC(O2)C2OC12
InChIInChI=1S/C6H6O4/c7-3-2-1-8-6(9-2)5-4(3)10-5/h2,4-6H,1H2
InChIKeyZWHLRFSVAJHQAH-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.92
Rot. Bonds

About 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one

3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one (PubChem CID 18534288) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one.

Molecular Properties

Compound Name3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one
PubChem CID18534288
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C1C2COC(O2)C2OC12
InChIInChI=1S/C6H6O4/c7-3-2-1-8-6(9-2)5-4(3)10-5/h2,4-6H,1H2
InChIKeyZWHLRFSVAJHQAH-UHFFFAOYSA-N
XLogP-0.92
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one?
The IUPAC name of 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one (CID 18534288) is 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one.
What is the SMILES notation for 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one?
The canonical SMILES for 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one is O=C1C2COC(O2)C2OC12.
What is the InChIKey of 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one?
The InChIKey is ZWHLRFSVAJHQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-3-2-1-8-6(9-2)5-4(3)10-5/h2,4-6H,1H2.
What are the key properties of 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one?
3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one has a molecular weight of 142.11 g/mol, XLogP of -0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-one is sourced from PubChem (CID 18534288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).