[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate

C10H14O5 — CID 15558233

IUPAC[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C
InChIInChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3/t5-,8-,10-/m1/s1
InChIKeyOYMZTORLGBISLR-DPKJLXEKSA-N
MW214.22 g/mol
LogP0.66
Rot. Bonds2

About [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate

[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate (PubChem CID 15558233) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
PubChem CID15558233
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C
InChIInChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3/t5-,8-,10-/m1/s1
InChIKeyOYMZTORLGBISLR-DPKJLXEKSA-N
XLogP0.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate (CID 15558233) is [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate is CC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate?
The InChIKey is OYMZTORLGBISLR-DPKJLXEKSA-N. The full InChI is InChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3/t5-,8-,10-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate?
[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate has a molecular weight of 214.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate is sourced from PubChem (CID 15558233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).