acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate

C9H15BrO5 — CID 170946970

IUPACacetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate
SMILESCC(=O)O.CC(=O)O[C@H]1CCCO[C@H]1Br
InChIInChI=1S/C7H11BrO3.C2H4O2/c1-5(9)11-6-3-2-4-10-7(6)8;1-2(3)4/h6-7H,2-4H2,1H3;1H3,(H,3,4)/t6-,7+;/m0./s1
InChIKeyAFNWPWWLSTZKPL-UOERWJHTSA-N
MW283.12 g/mol
LogP1.54
Rot. Bonds1

About acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate

acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate (PubChem CID 170946970) has the molecular formula C9H15BrO5 and a molecular weight of 283.12 g/mol. Its IUPAC name is acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate.

Molecular Properties

Compound Nameacetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate
PubChem CID170946970
Molecular FormulaC9H15BrO5
Molecular Weight283.12 g/mol
Exact Mass282.01
IUPAC Nameacetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate
SMILESCC(=O)O.CC(=O)O[C@H]1CCCO[C@H]1Br
InChIInChI=1S/C7H11BrO3.C2H4O2/c1-5(9)11-6-3-2-4-10-7(6)8;1-2(3)4/h6-7H,2-4H2,1H3;1H3,(H,3,4)/t6-,7+;/m0./s1
InChIKeyAFNWPWWLSTZKPL-UOERWJHTSA-N
XLogP1.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)oxan-3-yl] acetate
CID 164943022
[(2S,3R)-2-phenacyloxan-3-yl] acetate
CID 101372581
[(2S,3S)-2-(2-phenylethynyl)oxan-3-yl] acetate
CID 10900866
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
(3-fluorooxan-2-yl) acetate
CID 134578078
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
(3-propan-2-yloxan-2-yl) acetate
CID 91983932
[(1S,2S)-2-fluorocyclohexyl] acetate
CID 45090703
[(2R,3S,4S)-2,3-diacetyloxyoxan-4-yl] acetate
CID 10901352
[(2R,3R)-2-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 102510508

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate?
The IUPAC name of acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate (CID 170946970) is acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate.
What is the SMILES notation for acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate?
The canonical SMILES for acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate is CC(=O)O.CC(=O)O[C@H]1CCCO[C@H]1Br.
What is the InChIKey of acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate?
The InChIKey is AFNWPWWLSTZKPL-UOERWJHTSA-N. The full InChI is InChI=1S/C7H11BrO3.C2H4O2/c1-5(9)11-6-3-2-4-10-7(6)8;1-2(3)4/h6-7H,2-4H2,1H3;1H3,(H,3,4)/t6-,7+;/m0./s1.
What are the key properties of acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate?
acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate has a molecular weight of 283.12 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate is sourced from PubChem (CID 170946970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).