2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one

C6H6O4 — CID 53423926

IUPAC2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one
SMILESO=C1C=CC2COC(O1)O2
InChIInChI=1S/C6H6O4/c7-5-2-1-4-3-8-6(9-4)10-5/h1-2,4,6H,3H2
InChIKeyCNCORSFTRQBDJQ-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.20
Rot. Bonds

About 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one

2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one (PubChem CID 53423926) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one.

Molecular Properties

Compound Name2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one
PubChem CID53423926
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one
SMILESO=C1C=CC2COC(O1)O2
InChIInChI=1S/C6H6O4/c7-5-2-1-4-3-8-6(9-4)10-5/h1-2,4,6H,3H2
InChIKeyCNCORSFTRQBDJQ-UHFFFAOYSA-N
XLogP-0.20
TPSA44.76 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 ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one?
The IUPAC name of 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one (CID 53423926) is 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one.
What is the SMILES notation for 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one?
The canonical SMILES for 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one is O=C1C=CC2COC(O1)O2.
What is the InChIKey of 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one?
The InChIKey is CNCORSFTRQBDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-5-2-1-4-3-8-6(9-4)10-5/h1-2,4,6H,3H2.
What are the key properties of 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one?
2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one has a molecular weight of 142.11 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one is sourced from PubChem (CID 53423926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).