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

C16H18O5 — CID 10062794

IUPAC[(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@](Cc2ccccc2)(C(C)=O)[C@@H]1C
InChIInChI=1S/C16H18O5/c1-10-14(20-12(3)18)21-15(19)16(10,11(2)17)9-13-7-5-4-6-8-13/h4-8,10,14H,9H2,1-3H3/t10-,14-,16-/m1/s1
InChIKeyAJGSHTFHFRJBIL-QSGSBWRWSA-N
MW290.31 g/mol
LogP1.89
Rot. Bonds4

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

[(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate (PubChem CID 10062794) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
PubChem CID10062794
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)[C@@](Cc2ccccc2)(C(C)=O)[C@@H]1C
InChIInChI=1S/C16H18O5/c1-10-14(20-12(3)18)21-15(19)16(10,11(2)17)9-13-7-5-4-6-8-13/h4-8,10,14H,9H2,1-3H3/t10-,14-,16-/m1/s1
InChIKeyAJGSHTFHFRJBIL-QSGSBWRWSA-N
XLogP1.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.89
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-benzyl-3-methyl-5-oxooxolan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate (CID 10062794) is [(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate is CC(=O)O[C@@H]1OC(=O)[C@@](Cc2ccccc2)(C(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate?
The InChIKey is AJGSHTFHFRJBIL-QSGSBWRWSA-N. The full InChI is InChI=1S/C16H18O5/c1-10-14(20-12(3)18)21-15(19)16(10,11(2)17)9-13-7-5-4-6-8-13/h4-8,10,14H,9H2,1-3H3/t10-,14-,16-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate?
[(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate has a molecular weight of 290.31 g/mol, XLogP of 1.89, 4 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-benzyl-3-methyl-5-oxooxolan-2-yl] acetate is sourced from PubChem (CID 10062794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).