benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate

C13H16BrClO3 — CID 135036845

IUPACbenzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate
SMILESCC[C@@H](Cl)[C@@H](O)[C@@H](Br)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16BrClO3/c1-2-10(15)12(16)11(14)13(17)18-8-9-6-4-3-5-7-9/h3-7,10-12,16H,2,8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyLGBJQXKPBLCVKK-IJLUTSLNSA-N
MW335.63 g/mol
LogP2.87
Rot. Bonds6

About benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate

benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate (PubChem CID 135036845) has the molecular formula C13H16BrClO3 and a molecular weight of 335.63 g/mol. Its IUPAC name is benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate
PubChem CID135036845
Molecular FormulaC13H16BrClO3
Molecular Weight335.63 g/mol
Exact Mass334.00
IUPAC Namebenzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate
SMILESCC[C@@H](Cl)[C@@H](O)[C@@H](Br)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16BrClO3/c1-2-10(15)12(16)11(14)13(17)18-8-9-6-4-3-5-7-9/h3-7,10-12,16H,2,8H2,1H3/t10-,11-,12-/m1/s1
InChIKeyLGBJQXKPBLCVKK-IJLUTSLNSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate?
The IUPAC name of benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate (CID 135036845) is benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate.
What is the SMILES notation for benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate?
The canonical SMILES for benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate is CC[C@@H](Cl)[C@@H](O)[C@@H](Br)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate?
The InChIKey is LGBJQXKPBLCVKK-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-2-10(15)12(16)11(14)13(17)18-8-9-6-4-3-5-7-9/h3-7,10-12,16H,2,8H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate?
benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate has a molecular weight of 335.63 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R)-2-bromo-4-chloro-3-hydroxyhexanoate is sourced from PubChem (CID 135036845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).