3,6-dioxabicyclo[3.1.0]hexane-2,4-dione

C4H2O4 — CID 4231377

IUPAC3,6-dioxabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1OC(=O)C2OC12
InChIInChI=1S/C4H2O4/c5-3-1-2(7-1)4(6)8-3/h1-2H
InChIKeyILABOOGTVTXVFN-UHFFFAOYSA-N
MW114.06 g/mol
LogP-1.16
Rot. Bonds

About 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione

3,6-dioxabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 4231377) has the molecular formula C4H2O4 and a molecular weight of 114.06 g/mol. Its IUPAC name is 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3,6-dioxabicyclo[3.1.0]hexane-2,4-dione
PubChem CID4231377
Molecular FormulaC4H2O4
Molecular Weight114.06 g/mol
Exact Mass114.00
IUPAC Name3,6-dioxabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1OC(=O)C2OC12
InChIInChI=1S/C4H2O4/c5-3-1-2(7-1)4(6)8-3/h1-2H
InChIKeyILABOOGTVTXVFN-UHFFFAOYSA-N
XLogP-1.16
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.06
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione (CID 4231377) is 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione is O=C1OC(=O)C2OC12.
What is the InChIKey of 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ILABOOGTVTXVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O4/c5-3-1-2(7-1)4(6)8-3/h1-2H.
What are the key properties of 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione?
3,6-dioxabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 114.06 g/mol, XLogP of -1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 4231377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).