3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C6H4O4 — CID 2778217

IUPAC3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESO=C1C=C(O)C(=O)C2OC12
InChIInChI=1S/C6H4O4/c7-2-1-3(8)5-6(10-5)4(2)9/h1,5-7H
InChIKeyHWTYHISMBRULSZ-UHFFFAOYSA-N
MW140.09 g/mol
LogP-0.65
Rot. Bonds

About 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 2778217) has the molecular formula C6H4O4 and a molecular weight of 140.09 g/mol. Its IUPAC name is 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID2778217
Molecular FormulaC6H4O4
Molecular Weight140.09 g/mol
Exact Mass140.01
IUPAC Name3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESO=C1C=C(O)C(=O)C2OC12
InChIInChI=1S/C6H4O4/c7-2-1-3(8)5-6(10-5)4(2)9/h1,5-7H
InChIKeyHWTYHISMBRULSZ-UHFFFAOYSA-N
XLogP-0.65
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.09
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
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-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 2778217) is 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is O=C1C=C(O)C(=O)C2OC12.
What is the InChIKey of 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is HWTYHISMBRULSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4/c7-2-1-3(8)5-6(10-5)4(2)9/h1,5-7H.
What are the key properties of 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 140.09 g/mol, XLogP of -0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 2778217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).