[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate

C13H15BrO3 — CID 10756540

IUPAC[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
SMILESC[C@H]1O[C@@H](CBr)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C13H15BrO3/c1-9-12(7-11(8-14)16-9)17-13(15)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-,12+/m1/s1
InChIKeyHHRGZSXPJYISAF-JLLWLGSASA-N
MW299.16 g/mol
LogP2.78
Rot. Bonds3

About [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate

[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate (PubChem CID 10756540) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
PubChem CID10756540
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
SMILESC[C@H]1O[C@@H](CBr)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C13H15BrO3/c1-9-12(7-11(8-14)16-9)17-13(15)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-,12+/m1/s1
InChIKeyHHRGZSXPJYISAF-JLLWLGSASA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 10668987
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 57333728
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(2S,3S,5S)-6-fluoro-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 10315460
[(2S,3R,4S,6S)-3-benzoyloxy-6-hydroxy-2-methyloxan-4-yl] benzoate
CID 10383621
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
CID 169443181
[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
CID 164829804
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate (CID 10756540) is [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate is C[C@H]1O[C@@H](CBr)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate?
The InChIKey is HHRGZSXPJYISAF-JLLWLGSASA-N. The full InChI is InChI=1S/C13H15BrO3/c1-9-12(7-11(8-14)16-9)17-13(15)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11-,12+/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate?
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate has a molecular weight of 299.16 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 10756540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).