5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane

C8H14O3 — CID 11974589

IUPAC5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane
SMILESCC1(C)COC(C2CO2)OC1
InChIInChI=1S/C8H14O3/c1-8(2)4-10-7(11-5-8)6-3-9-6/h6-7H,3-5H2,1-2H3
InChIKeyRMVRACJDGPXEIR-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.78
Rot. Bonds1

About 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane

5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane (PubChem CID 11974589) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane
PubChem CID11974589
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane
SMILESCC1(C)COC(C2CO2)OC1
InChIInChI=1S/C8H14O3/c1-8(2)4-10-7(11-5-8)6-3-9-6/h6-7H,3-5H2,1-2H3
InChIKeyRMVRACJDGPXEIR-UHFFFAOYSA-N
XLogP0.78
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane?
The IUPAC name of 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane (CID 11974589) is 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane.
What is the SMILES notation for 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane?
The canonical SMILES for 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane is CC1(C)COC(C2CO2)OC1.
What is the InChIKey of 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane?
The InChIKey is RMVRACJDGPXEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2)4-10-7(11-5-8)6-3-9-6/h6-7H,3-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane?
5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane has a molecular weight of 158.20 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(oxiran-2-yl)-1,3-dioxane is sourced from PubChem (CID 11974589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).