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

C13H20O5 — CID 10060954

IUPAC[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@]1(C)C(=O)O[C@@H](OC(=O)C(C)(C)C)[C@H]1C
InChIInChI=1S/C13H20O5/c1-7-9(17-10(15)12(3,4)5)18-11(16)13(7,6)8(2)14/h7,9H,1-6H3/t7-,9-,13-/m1/s1
InChIKeyXGMHLWPLHZAMBK-HUQFOHBGSA-N
MW256.30 g/mol
LogP1.69
Rot. Bonds2

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

[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate (PubChem CID 10060954) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
PubChem CID10060954
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@]1(C)C(=O)O[C@@H](OC(=O)C(C)(C)C)[C@H]1C
InChIInChI=1S/C13H20O5/c1-7-9(17-10(15)12(3,4)5)18-11(16)13(7,6)8(2)14/h7,9H,1-6H3/t7-,9-,13-/m1/s1
InChIKeyXGMHLWPLHZAMBK-HUQFOHBGSA-N
XLogP1.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.69
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] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate (CID 10060954) is [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate is CC(=O)[C@]1(C)C(=O)O[C@@H](OC(=O)C(C)(C)C)[C@H]1C.
What is the InChIKey of [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is XGMHLWPLHZAMBK-HUQFOHBGSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-9(17-10(15)12(3,4)5)18-11(16)13(7,6)8(2)14/h7,9H,1-6H3/t7-,9-,13-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate?
[(2R,3S,4R)-4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 256.30 g/mol, XLogP of 1.69, 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 10060954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).