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

C11H17FO5 — CID 70451077

IUPAC[(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate
SMILESCC(=O)OC1O[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C11H17FO5/c1-5-6(2)15-11(17-8(4)14)9(12)10(5)16-7(3)13/h5-6,9-11H,1-4H3/t5-,6+,9+,10-,11?/m1/s1
InChIKeyITJASFHYENRJRR-DQHCMDLESA-N
MW248.25 g/mol
LogP1.20
Rot. Bonds2

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

[(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate (PubChem CID 70451077) has the molecular formula C11H17FO5 and a molecular weight of 248.25 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate
PubChem CID70451077
Molecular FormulaC11H17FO5
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name[(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate
SMILESCC(=O)OC1O[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C11H17FO5/c1-5-6(2)15-11(17-8(4)14)9(12)10(5)16-7(3)13/h5-6,9-11H,1-4H3/t5-,6+,9+,10-,11?/m1/s1
InChIKeyITJASFHYENRJRR-DQHCMDLESA-N
XLogP1.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate (CID 70451077) is [(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate is CC(=O)OC1O[C@@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1F.
What is the InChIKey of [(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate?
The InChIKey is ITJASFHYENRJRR-DQHCMDLESA-N. The full InChI is InChI=1S/C11H17FO5/c1-5-6(2)15-11(17-8(4)14)9(12)10(5)16-7(3)13/h5-6,9-11H,1-4H3/t5-,6+,9+,10-,11?/m1/s1.
What are the key properties of [(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate?
[(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate has a molecular weight of 248.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-2-acetyloxy-3-fluoro-5,6-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 70451077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).