3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane

C16H22O3 — CID 11425500

IUPAC3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCc3ccccc3)(OC1)OC2(C)C
InChIInChI=1S/C16H22O3/c1-14(2)15(3)11-17-16(19-14,18-12-15)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyRHLYCLQPNXBEJX-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.13
Rot. Bonds3

About 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane

3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 11425500) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID11425500
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12COC(CCc3ccccc3)(OC1)OC2(C)C
InChIInChI=1S/C16H22O3/c1-14(2)15(3)11-17-16(19-14,18-12-15)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyRHLYCLQPNXBEJX-UHFFFAOYSA-N
XLogP3.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 11425500) is 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane is CC12COC(CCc3ccccc3)(OC1)OC2(C)C.
What is the InChIKey of 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is RHLYCLQPNXBEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-14(2)15(3)11-17-16(19-14,18-12-15)10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane?
3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 262.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-1-(2-phenylethyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 11425500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).