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

C16H18O5 — CID 10446926

IUPAC[(2R,3S,4S)-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-HQQWDMGQSA-N
MW290.31 g/mol
LogP1.89
Rot. Bonds4

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

[(2R,3S,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate (PubChem CID 10446926) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is [(2R,3S,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
PubChem CID10446926
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name[(2R,3S,4S)-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-HQQWDMGQSA-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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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Ethyl 1-benzyl-2-oxocycloheptane-1-carboxylate
CID 264854
Methyl 3-benzyl-2,2-dimethyl-5-oxooxolane-3-carboxylate
CID 49837732
Methyl 4-benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
CID 49837733
Ethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 219459
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
Fenpicoxamid metabolite (X12314005)
CID 10754927
Diethyl 2-benzyl-3-oxobutanedioate
CID 261096
Ethyl 2-acetyl-3-phenylbutanoate
CID 11128235
[(2R,3S,4R)-4-benzoyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
CID 44377931
Ethyl 2-oxo-3-phenyltetrahydrofuran-3-carboxylate
CID 257373

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate?
The IUPAC name of [(2R,3S,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate (CID 10446926) is [(2R,3S,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4S)-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,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate?
The InChIKey is AJGSHTFHFRJBIL-HQQWDMGQSA-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,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate?
[(2R,3S,4S)-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,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate is sourced from PubChem (CID 10446926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).