1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one

C12H20O3 — CID 135057254

IUPAC1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1O[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-11(2,3)9(13)7-8(15-7)10(14)12(4,5)6/h7-8H,1-6H3/t7-,8-/m1/s1
InChIKeyMWVTUHPZQJAOSH-HTQZYQBOSA-N
MW212.29 g/mol
LogP1.98
Rot. Bonds2

About 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one

1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 135057254) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one
PubChem CID135057254
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@@H]1O[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C12H20O3/c1-11(2,3)9(13)7-8(15-7)10(14)12(4,5)6/h7-8H,1-6H3/t7-,8-/m1/s1
InChIKeyMWVTUHPZQJAOSH-HTQZYQBOSA-N
XLogP1.98
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one 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 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one (CID 135057254) is 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@@H]1O[C@H]1C(=O)C(C)(C)C.
What is the InChIKey of 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MWVTUHPZQJAOSH-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2,3)9(13)7-8(15-7)10(14)12(4,5)6/h7-8H,1-6H3/t7-,8-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one?
1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 212.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-(2,2-dimethylpropanoyl)oxiran-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 135057254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).