[(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate

C12H18O5 — CID 15291607

IUPAC[(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C(C)C
InChIInChI=1S/C12H18O5/c1-6(2)9-10(16-8(4)14)17-11(15)12(9,5)7(3)13/h6,9-10H,1-5H3/t9-,10-,12+/m1/s1
InChIKeySZRIFDVDLXQXTH-FOGDFJRCSA-N
MW242.27 g/mol
LogP1.30
Rot. Bonds3

About [(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate

[(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate (PubChem CID 15291607) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate
PubChem CID15291607
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C(C)C
InChIInChI=1S/C12H18O5/c1-6(2)9-10(16-8(4)14)17-11(15)12(9,5)7(3)13/h6,9-10H,1-5H3/t9-,10-,12+/m1/s1
InChIKeySZRIFDVDLXQXTH-FOGDFJRCSA-N
XLogP1.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.30
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-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate (CID 15291607) is [(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate is CC(=O)O[C@@H]1OC(=O)[C@@](C)(C(C)=O)[C@@H]1C(C)C.
What is the InChIKey of [(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate?
The InChIKey is SZRIFDVDLXQXTH-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H18O5/c1-6(2)9-10(16-8(4)14)17-11(15)12(9,5)7(3)13/h6,9-10H,1-5H3/t9-,10-,12+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate?
[(2R,3S,4R)-4-acetyl-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate has a molecular weight of 242.27 g/mol, XLogP of 1.30, 3 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-4-methyl-5-oxo-3-propan-2-yloxolan-2-yl] acetate is sourced from PubChem (CID 15291607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).