4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane

C14H18O3 — CID 11746580

IUPAC4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCc3ccccc3)(OC1)OC2
InChIInChI=1S/C14H18O3/c1-13-9-15-14(16-10-13,17-11-13)8-7-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyPSUBDISQHJJEQQ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.36
Rot. Bonds3

About 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane

4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 11746580) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID11746580
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCc3ccccc3)(OC1)OC2
InChIInChI=1S/C14H18O3/c1-13-9-15-14(16-10-13,17-11-13)8-7-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyPSUBDISQHJJEQQ-UHFFFAOYSA-N
XLogP2.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 11746580) is 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane is CC12COC(CCc3ccccc3)(OC1)OC2.
What is the InChIKey of 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is PSUBDISQHJJEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-13-9-15-14(16-10-13,17-11-13)8-7-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 234.29 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 11746580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).