[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate

C14H13BrO5 — CID 70020507

IUPAC[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](Br)C[C@]2(O)C[C@H]1OC2=O)c1ccccc1
InChIInChI=1S/C14H13BrO5/c15-9-6-14(18)7-10(19-13(14)17)11(9)20-12(16)8-4-2-1-3-5-8/h1-5,9-11,18H,6-7H2/t9-,10-,11-,14+/m1/s1
InChIKeyXXZUFZHOWAVZLD-BIAAXOCRSA-N
MW341.16 g/mol
LogP1.43
Rot. Bonds2

About [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate

[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate (PubChem CID 70020507) has the molecular formula C14H13BrO5 and a molecular weight of 341.16 g/mol. Its IUPAC name is [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
PubChem CID70020507
Molecular FormulaC14H13BrO5
Molecular Weight341.16 g/mol
Exact Mass339.99
IUPAC Name[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](Br)C[C@]2(O)C[C@H]1OC2=O)c1ccccc1
InChIInChI=1S/C14H13BrO5/c15-9-6-14(18)7-10(19-13(14)17)11(9)20-12(16)8-4-2-1-3-5-8/h1-5,9-11,18H,6-7H2/t9-,10-,11-,14+/m1/s1
InChIKeyXXZUFZHOWAVZLD-BIAAXOCRSA-N
XLogP1.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
CID 11035068
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate
CID 135046318
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-bromo-6-hydroxyoxan-3-yl] benzoate
CID 141187477
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(5S,7R)-1-fluoro-2-adamantyl] benzoate
CID 10333555
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate
CID 23254718

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate?
The IUPAC name of [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate (CID 70020507) is [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate.
What is the SMILES notation for [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate?
The canonical SMILES for [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate is O=C(O[C@@H]1[C@H](Br)C[C@]2(O)C[C@H]1OC2=O)c1ccccc1.
What is the InChIKey of [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate?
The InChIKey is XXZUFZHOWAVZLD-BIAAXOCRSA-N. The full InChI is InChI=1S/C14H13BrO5/c15-9-6-14(18)7-10(19-13(14)17)11(9)20-12(16)8-4-2-1-3-5-8/h1-5,9-11,18H,6-7H2/t9-,10-,11-,14+/m1/s1.
What are the key properties of [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate?
[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate has a molecular weight of 341.16 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate is sourced from PubChem (CID 70020507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).