(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate

C11H16BrFO5 — CID 58981665

IUPAC(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Br)C(C)C(F)C1OC(C)=O
InChIInChI=1S/C11H16BrFO5/c1-5-9(13)10(17-7(3)15)8(18-11(5)12)4-16-6(2)14/h5,8-11H,4H2,1-3H3
InChIKeyCROACMJPXGAODL-UHFFFAOYSA-N
MW327.15 g/mol
LogP1.58
Rot. Bonds3

About (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate

(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate (PubChem CID 58981665) has the molecular formula C11H16BrFO5 and a molecular weight of 327.15 g/mol. Its IUPAC name is (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate
PubChem CID58981665
Molecular FormulaC11H16BrFO5
Molecular Weight327.15 g/mol
Exact Mass326.02
IUPAC Name(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(Br)C(C)C(F)C1OC(C)=O
InChIInChI=1S/C11H16BrFO5/c1-5-9(13)10(17-7(3)15)8(18-11(5)12)4-16-6(2)14/h5,8-11H,4H2,1-3H3
InChIKeyCROACMJPXGAODL-UHFFFAOYSA-N
XLogP1.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 11026413
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate (CID 58981665) is (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(Br)C(C)C(F)C1OC(C)=O.
What is the InChIKey of (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate?
The InChIKey is CROACMJPXGAODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFO5/c1-5-9(13)10(17-7(3)15)8(18-11(5)12)4-16-6(2)14/h5,8-11H,4H2,1-3H3.
What are the key properties of (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate?
(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate has a molecular weight of 327.15 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate is sourced from PubChem (CID 58981665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).