[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate

C9H14O4 — CID 10419913

IUPAC[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1O[C@@H]1C=O
InChIInChI=1S/C9H14O4/c1-9(2,3)8(11)12-5-7-6(4-10)13-7/h4,6-7H,5H2,1-3H3/t6-,7+/m1/s1
InChIKeyRHQCYOLPIHNMAT-RQJHMYQMSA-N
MW186.21 g/mol
LogP0.54
Rot. Bonds3

About [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate

[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10419913) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10419913
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1O[C@@H]1C=O
InChIInChI=1S/C9H14O4/c1-9(2,3)8(11)12-5-7-6(4-10)13-7/h4,6-7H,5H2,1-3H3/t6-,7+/m1/s1
InChIKeyRHQCYOLPIHNMAT-RQJHMYQMSA-N
XLogP0.54
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 59466597
[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164468
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]sulfanylethylsulfanyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11274763
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 118619513
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
[(1S,3R,4S,5S)-5-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
CID 11782761
[(1S,3R,4R,5S)-5-hydroxy-6-iodo-2,7-dioxabicyclo[2.2.1]heptan-3-yl]methyl 2,2-dimethylpropanoate
CID 11760061
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate (CID 10419913) is [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1O[C@@H]1C=O.
What is the InChIKey of [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RHQCYOLPIHNMAT-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2,3)8(11)12-5-7-6(4-10)13-7/h4,6-7H,5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 186.21 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10419913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).