5,6-dioxatricyclo[2.1.1.01,4]hexane

C4H4O2 — CID 141395038

IUPAC5,6-dioxatricyclo[2.1.1.01,4]hexane
SMILESC1CC23OC12O3
InChIInChI=1S/C4H4O2/c1-2-4-3(1,5-4)6-4/h1-2H2
InChIKeyJJTNWVRGMZVTBA-UHFFFAOYSA-N
MW84.07 g/mol
LogP0.23
Rot. Bonds

About 5,6-dioxatricyclo[2.1.1.01,4]hexane

5,6-dioxatricyclo[2.1.1.01,4]hexane (PubChem CID 141395038) has the molecular formula C4H4O2 and a molecular weight of 84.07 g/mol. Its IUPAC name is 5,6-dioxatricyclo[2.1.1.01,4]hexane.

Molecular Properties

Compound Name5,6-dioxatricyclo[2.1.1.01,4]hexane
PubChem CID141395038
Molecular FormulaC4H4O2
Molecular Weight84.07 g/mol
Exact Mass84.02
IUPAC Name5,6-dioxatricyclo[2.1.1.01,4]hexane
SMILESC1CC23OC12O3
InChIInChI=1S/C4H4O2/c1-2-4-3(1,5-4)6-4/h1-2H2
InChIKeyJJTNWVRGMZVTBA-UHFFFAOYSA-N
XLogP0.23
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.07
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,6-dioxatricyclo[2.1.1.01,4]hexane?
The IUPAC name of 5,6-dioxatricyclo[2.1.1.01,4]hexane (CID 141395038) is 5,6-dioxatricyclo[2.1.1.01,4]hexane.
What is the SMILES notation for 5,6-dioxatricyclo[2.1.1.01,4]hexane?
The canonical SMILES for 5,6-dioxatricyclo[2.1.1.01,4]hexane is C1CC23OC12O3.
What is the InChIKey of 5,6-dioxatricyclo[2.1.1.01,4]hexane?
The InChIKey is JJTNWVRGMZVTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2/c1-2-4-3(1,5-4)6-4/h1-2H2.
What are the key properties of 5,6-dioxatricyclo[2.1.1.01,4]hexane?
5,6-dioxatricyclo[2.1.1.01,4]hexane has a molecular weight of 84.07 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioxatricyclo[2.1.1.01,4]hexane is sourced from PubChem (CID 141395038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).