1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane

C9H16O3 — CID 67902478

IUPAC1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC(C)(C)C12OCC(CO1)CO2
InChIInChI=1S/C9H16O3/c1-8(2,3)9-10-4-7(5-11-9)6-12-9/h7H,4-6H2,1-3H3
InChIKeyGXHDYWUYIUVIOT-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.38
Rot. Bonds

About 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane

1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 67902478) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID67902478
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC(C)(C)C12OCC(CO1)CO2
InChIInChI=1S/C9H16O3/c1-8(2,3)9-10-4-7(5-11-9)6-12-9/h7H,4-6H2,1-3H3
InChIKeyGXHDYWUYIUVIOT-UHFFFAOYSA-N
XLogP1.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 67902478) is 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane is CC(C)(C)C12OCC(CO1)CO2.
What is the InChIKey of 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is GXHDYWUYIUVIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2,3)9-10-4-7(5-11-9)6-12-9/h7H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 172.22 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 67902478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).