[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate

C11H15BrO6 — CID 100920804

IUPAC[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C(C)=O)C[C@@H](OC(C)=O)[C@H]1Br
InChIInChI=1S/C11H15BrO6/c1-5(13)8-4-9(16-6(2)14)10(12)11(18-8)17-7(3)15/h8-11H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1
InChIKeyZXCJGAFDUFBMCH-GWOFURMSSA-N
MW323.14 g/mol
LogP0.95
Rot. Bonds3

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

[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate (PubChem CID 100920804) has the molecular formula C11H15BrO6 and a molecular weight of 323.14 g/mol. Its IUPAC name is [(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate
PubChem CID100920804
Molecular FormulaC11H15BrO6
Molecular Weight323.14 g/mol
Exact Mass322.01
IUPAC Name[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C(C)=O)C[C@@H](OC(C)=O)[C@H]1Br
InChIInChI=1S/C11H15BrO6/c1-5(13)8-4-9(16-6(2)14)10(12)11(18-8)17-7(3)15/h8-11H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1
InChIKeyZXCJGAFDUFBMCH-GWOFURMSSA-N
XLogP0.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate
CID 10978872
(2S,4S,5R,6R)-4,5,6-triacetyloxyoxane-2-carboxylic acid
CID 166737306
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
methyl (5R)-4,5-diacetyloxy-6-hydroxyoxane-2-carboxylate
CID 129298889
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(3S)-2-acetyloxy-5-(diethoxyphosphanylmethoxy)oxolan-3-yl] acetate
CID 144807345
[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate (CID 100920804) is [(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@@H](C(C)=O)C[C@@H](OC(C)=O)[C@H]1Br.
What is the InChIKey of [(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate?
The InChIKey is ZXCJGAFDUFBMCH-GWOFURMSSA-N. The full InChI is InChI=1S/C11H15BrO6/c1-5(13)8-4-9(16-6(2)14)10(12)11(18-8)17-7(3)15/h8-11H,4H2,1-3H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate?
[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate has a molecular weight of 323.14 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate is sourced from PubChem (CID 100920804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).