[(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate

C15H14O5 — CID 56683717

IUPAC[(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C15H14O5/c1-9(16)18-11-7-8-12(17)19-14(11)15-13(20-15)10-5-3-2-4-6-10/h2-8,11,13-15H,1H3/t11-,13+,14+,15-/m0/s1
InChIKeyAHZVYVPVHRHEHF-MYPMTAMASA-N
MW274.27 g/mol
LogP1.54
Rot. Bonds3

About [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate

[(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate (PubChem CID 56683717) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate
PubChem CID56683717
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name[(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C15H14O5/c1-9(16)18-11-7-8-12(17)19-14(11)15-13(20-15)10-5-3-2-4-6-10/h2-8,11,13-15H,1H3/t11-,13+,14+,15-/m0/s1
InChIKeyAHZVYVPVHRHEHF-MYPMTAMASA-N
XLogP1.54
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate (CID 56683717) is [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate?
The InChIKey is AHZVYVPVHRHEHF-MYPMTAMASA-N. The full InChI is InChI=1S/C15H14O5/c1-9(16)18-11-7-8-12(17)19-14(11)15-13(20-15)10-5-3-2-4-6-10/h2-8,11,13-15H,1H3/t11-,13+,14+,15-/m0/s1.
What are the key properties of [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate?
[(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate has a molecular weight of 274.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-6-oxo-2-[(2S,3R)-3-phenyloxiran-2-yl]-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 56683717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).