[(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate

C11H13BrO6 — CID 11782203

IUPAC[(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H]1C=CC(=O)O1)[C@@H](CBr)OC(C)=O
InChIInChI=1S/C11H13BrO6/c1-6(13)16-9(5-12)11(17-7(2)14)8-3-4-10(15)18-8/h3-4,8-9,11H,5H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyDHNMAYXYRQQHMM-KKZNHRDASA-N
MW321.12 g/mol
LogP0.73
Rot. Bonds5

About [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate

[(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate (PubChem CID 11782203) has the molecular formula C11H13BrO6 and a molecular weight of 321.12 g/mol. Its IUPAC name is [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate
PubChem CID11782203
Molecular FormulaC11H13BrO6
Molecular Weight321.12 g/mol
Exact Mass319.99
IUPAC Name[(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H]1C=CC(=O)O1)[C@@H](CBr)OC(C)=O
InChIInChI=1S/C11H13BrO6/c1-6(13)16-9(5-12)11(17-7(2)14)8-3-4-10(15)18-8/h3-4,8-9,11H,5H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyDHNMAYXYRQQHMM-KKZNHRDASA-N
XLogP0.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate?
The IUPAC name of [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate (CID 11782203) is [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate.
What is the SMILES notation for [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate?
The canonical SMILES for [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate is CC(=O)O[C@@H]([C@H]1C=CC(=O)O1)[C@@H](CBr)OC(C)=O.
What is the InChIKey of [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate?
The InChIKey is DHNMAYXYRQQHMM-KKZNHRDASA-N. The full InChI is InChI=1S/C11H13BrO6/c1-6(13)16-9(5-12)11(17-7(2)14)8-3-4-10(15)18-8/h3-4,8-9,11H,5H2,1-2H3/t8-,9-,11+/m1/s1.
What are the key properties of [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate?
[(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate has a molecular weight of 321.12 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate is sourced from PubChem (CID 11782203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).