[(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate

C9H13BrO5 — CID 10978872

IUPAC[(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C(C)=O)O[C@H](O)[C@@H]1Br
InChIInChI=1S/C9H13BrO5/c1-4(11)6-3-7(14-5(2)12)8(10)9(13)15-6/h6-9,13H,3H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyDQQCUHNLGRGWHR-BGZDPUMWSA-N
MW281.10 g/mol
LogP0.38
Rot. Bonds2

About [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate

[(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate (PubChem CID 10978872) has the molecular formula C9H13BrO5 and a molecular weight of 281.10 g/mol. Its IUPAC name is [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate
PubChem CID10978872
Molecular FormulaC9H13BrO5
Molecular Weight281.10 g/mol
Exact Mass279.99
IUPAC Name[(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C(C)=O)O[C@H](O)[C@@H]1Br
InChIInChI=1S/C9H13BrO5/c1-4(11)6-3-7(14-5(2)12)8(10)9(13)15-6/h6-9,13H,3H2,1-2H3/t6-,7-,8-,9+/m1/s1
InChIKeyDQQCUHNLGRGWHR-BGZDPUMWSA-N
XLogP0.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 50.38
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

[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate
CID 100920804
methyl (5R)-4,5-diacetyloxy-6-hydroxyoxane-2-carboxylate
CID 129298889
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102355479
(2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid
CID 166737306
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate
CID 143328250

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate (CID 10978872) is [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate is CC(=O)O[C@@H]1C[C@H](C(C)=O)O[C@H](O)[C@@H]1Br.
What is the InChIKey of [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate?
The InChIKey is DQQCUHNLGRGWHR-BGZDPUMWSA-N. The full InChI is InChI=1S/C9H13BrO5/c1-4(11)6-3-7(14-5(2)12)8(10)9(13)15-6/h6-9,13H,3H2,1-2H3/t6-,7-,8-,9+/m1/s1.
What are the key properties of [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate?
[(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate has a molecular weight of 281.10 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate is sourced from PubChem (CID 10978872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).