[(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate

C10H14BrFO5 — CID 14052160

IUPAC[(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](F)[C@H](Br)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C10H14BrFO5/c1-4-8(16-5(2)13)9(17-6(3)14)7(12)10(11)15-4/h4,7-10H,1-3H3/t4-,7+,8+,9-,10+/m0/s1
InChIKeyCIHHIEKFXWQBMO-DMGYWXMPSA-N
MW313.12 g/mol
LogP1.33
Rot. Bonds2

About [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate (PubChem CID 14052160) has the molecular formula C10H14BrFO5 and a molecular weight of 313.12 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate
PubChem CID14052160
Molecular FormulaC10H14BrFO5
Molecular Weight313.12 g/mol
Exact Mass312.00
IUPAC Name[(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](F)[C@H](Br)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C10H14BrFO5/c1-4-8(16-5(2)13)9(17-6(3)14)7(12)10(11)15-4/h4,7-10H,1-3H3/t4-,7+,8+,9-,10+/m0/s1
InChIKeyCIHHIEKFXWQBMO-DMGYWXMPSA-N
XLogP1.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate (CID 14052160) is [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](F)[C@H](Br)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate?
The InChIKey is CIHHIEKFXWQBMO-DMGYWXMPSA-N. The full InChI is InChI=1S/C10H14BrFO5/c1-4-8(16-5(2)13)9(17-6(3)14)7(12)10(11)15-4/h4,7-10H,1-3H3/t4-,7+,8+,9-,10+/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate has a molecular weight of 313.12 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-4-acetyloxy-6-bromo-5-fluoro-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 14052160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).