[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate

C12H9BrO4 — CID 101078741

IUPAC[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate
SMILESO=C1C=C[C@@](Br)(COC(=O)c2ccccc2)O1
InChIInChI=1S/C12H9BrO4/c13-12(7-6-10(14)17-12)8-16-11(15)9-4-2-1-3-5-9/h1-7H,8H2/t12-/m0/s1
InChIKeyAOQLXSFQZIWNRN-LBPRGKRZSA-N
MW297.10 g/mol
LogP2.05
Rot. Bonds3

About [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate

[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate (PubChem CID 101078741) has the molecular formula C12H9BrO4 and a molecular weight of 297.10 g/mol. Its IUPAC name is [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate
PubChem CID101078741
Molecular FormulaC12H9BrO4
Molecular Weight297.10 g/mol
Exact Mass295.97
IUPAC Name[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate
SMILESO=C1C=C[C@@](Br)(COC(=O)c2ccccc2)O1
InChIInChI=1S/C12H9BrO4/c13-12(7-6-10(14)17-12)8-16-11(15)9-4-2-1-3-5-9/h1-7H,8H2/t12-/m0/s1
InChIKeyAOQLXSFQZIWNRN-LBPRGKRZSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
CID 118899810
(6-amino-2-methylchromen-2-yl)methyl benzoate
CID 11666500
ethyl benzoate;toluene
CID 23150750
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
(5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate
CID 20781351
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium hydroxymethyl benzoate
CID 22993318
[(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate
CID 134864315

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate?
The IUPAC name of [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate (CID 101078741) is [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate.
What is the SMILES notation for [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate?
The canonical SMILES for [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate is O=C1C=C[C@@](Br)(COC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate?
The InChIKey is AOQLXSFQZIWNRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H9BrO4/c13-12(7-6-10(14)17-12)8-16-11(15)9-4-2-1-3-5-9/h1-7H,8H2/t12-/m0/s1.
What are the key properties of [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate?
[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate has a molecular weight of 297.10 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate is sourced from PubChem (CID 101078741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).