[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate

C13H22O4 — CID 162819117

IUPAC[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)OC[C@@H]1CC(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H22O4/c1-5-8(2)13(15)16-7-11-6-12(14)17-10(4)9(11)3/h8-11H,5-7H2,1-4H3/t8-,9+,10+,11+/m1/s1
InChIKeyGBCSRVYNAGEKSG-RCWTZXSCSA-N
MW242.31 g/mol
LogP2.16
Rot. Bonds4

About [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate

[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate (PubChem CID 162819117) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate
PubChem CID162819117
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)OC[C@@H]1CC(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H22O4/c1-5-8(2)13(15)16-7-11-6-12(14)17-10(4)9(11)3/h8-11H,5-7H2,1-4H3/t8-,9+,10+,11+/m1/s1
InChIKeyGBCSRVYNAGEKSG-RCWTZXSCSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate 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 [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate?
The IUPAC name of [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate (CID 162819117) is [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate.
What is the SMILES notation for [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate?
The canonical SMILES for [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)OC[C@@H]1CC(=O)O[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate?
The InChIKey is GBCSRVYNAGEKSG-RCWTZXSCSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-8(2)13(15)16-7-11-6-12(14)17-10(4)9(11)3/h8-11H,5-7H2,1-4H3/t8-,9+,10+,11+/m1/s1.
What are the key properties of [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate?
[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate is sourced from PubChem (CID 162819117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).