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

C12H17FO7 — CID 124525156

IUPAC[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17FO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3/t5-,9+,10+,11-,12+/m1/s1
InChIKeySAOYKKJFCIMXDB-UOORRKKPSA-N
MW292.26 g/mol
LogP0.50
Rot. Bonds3

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

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate (PubChem CID 124525156) has the molecular formula C12H17FO7 and a molecular weight of 292.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
PubChem CID124525156
Molecular FormulaC12H17FO7
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C12H17FO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3/t5-,9+,10+,11-,12+/m1/s1
InChIKeySAOYKKJFCIMXDB-UOORRKKPSA-N
XLogP0.50
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate
CID 101034415
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(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
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate (CID 124525156) is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@H](F)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate?
The InChIKey is SAOYKKJFCIMXDB-UOORRKKPSA-N. The full InChI is InChI=1S/C12H17FO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3/t5-,9+,10+,11-,12+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate has a molecular weight of 292.26 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-fluoro-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 124525156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).