4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane

C13H16O3 — CID 3054001

IUPAC4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCC12COC(c3ccccc3)(OC1)OC2
InChIInChI=1S/C13H16O3/c1-2-12-8-14-13(15-9-12,16-10-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyYXQANRITUWTASV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.27
Rot. Bonds2

About 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane

4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3054001) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3054001
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCC12COC(c3ccccc3)(OC1)OC2
InChIInChI=1S/C13H16O3/c1-2-12-8-14-13(15-9-12,16-10-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyYXQANRITUWTASV-UHFFFAOYSA-N
XLogP2.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 3054001) is 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane is CCC12COC(c3ccccc3)(OC1)OC2.
What is the InChIKey of 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is YXQANRITUWTASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-12-8-14-13(15-9-12,16-10-12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 220.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3054001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).