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

C12H14O3 — CID 3053999

IUPAC4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(c3ccccc3)(OC1)OC2
InChIInChI=1S/C12H14O3/c1-11-7-13-12(14-8-11,15-9-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyAABIHIQZAWJEDT-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.88
Rot. Bonds1

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

4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3053999) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3053999
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(c3ccccc3)(OC1)OC2
InChIInChI=1S/C12H14O3/c1-11-7-13-12(14-8-11,15-9-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyAABIHIQZAWJEDT-UHFFFAOYSA-N
XLogP1.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 3053999) is 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane is CC12COC(c3ccccc3)(OC1)OC2.
What is the InChIKey of 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is AABIHIQZAWJEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-11-7-13-12(14-8-11,15-9-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane?
4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 206.24 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-phenyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3053999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).