6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane

C19H22O3 — CID 15549418

IUPAC6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane
SMILESCC1(C)COC(CCc2ccccc2)(c2ccccc2)OO1
InChIInChI=1S/C19H22O3/c1-18(2)15-20-19(22-21-18,17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3
InChIKeyCLZVVLRBLSTCIM-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.23
Rot. Bonds4

About 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane

6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane (PubChem CID 15549418) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane.

Molecular Properties

Compound Name6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane
PubChem CID15549418
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane
SMILESCC1(C)COC(CCc2ccccc2)(c2ccccc2)OO1
InChIInChI=1S/C19H22O3/c1-18(2)15-20-19(22-21-18,17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3
InChIKeyCLZVVLRBLSTCIM-UHFFFAOYSA-N
XLogP4.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane?
The IUPAC name of 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane (CID 15549418) is 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane.
What is the SMILES notation for 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane?
The canonical SMILES for 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane is CC1(C)COC(CCc2ccccc2)(c2ccccc2)OO1.
What is the InChIKey of 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane?
The InChIKey is CLZVVLRBLSTCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-18(2)15-20-19(22-21-18,17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane?
6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane has a molecular weight of 298.38 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-phenyl-3-(2-phenylethyl)-1,2,4-trioxane is sourced from PubChem (CID 15549418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).