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

C10H14BrFO5 — CID 101034415

IUPAC[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](Br)[C@H](F)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(11)10(12)15-4/h4,7-10H,1-3H3/t4-,7+,8-,9-,10-/m1/s1
InChIKeyWAIZNOMESKZUDY-WVHNWXHQSA-N
MW313.12 g/mol
LogP1.33
Rot. Bonds2

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

[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate (PubChem CID 101034415) has the molecular formula C10H14BrFO5 and a molecular weight of 313.12 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate
PubChem CID101034415
Molecular FormulaC10H14BrFO5
Molecular Weight313.12 g/mol
Exact Mass312.00
IUPAC Name[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](Br)[C@H](F)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(11)10(12)15-4/h4,7-10H,1-3H3/t4-,7+,8-,9-,10-/m1/s1
InChIKeyWAIZNOMESKZUDY-WVHNWXHQSA-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 [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
CID 124525156
[(2S,3S,4R,5R,6R)-4-acetyloxy-5,6-difluoro-2-methyloxan-3-yl] acetate
CID 23234522
[(2S,3S,4R,5R,6S)-4-acetyloxy-5,6-difluoro-2-methyloxan-3-yl] acetate
CID 23234523
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate
CID 69342653
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate (CID 101034415) is [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](Br)[C@H](F)O[C@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate?
The InChIKey is WAIZNOMESKZUDY-WVHNWXHQSA-N. The full InChI is InChI=1S/C10H14BrFO5/c1-4-8(16-5(2)13)9(17-6(3)14)7(11)10(12)15-4/h4,7-10H,1-3H3/t4-,7+,8-,9-,10-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate?
[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-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 [(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 101034415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).