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

C11H15FO7 — CID 67532434

IUPAC[(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H](F)[C@](O)(C(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H15FO7/c1-5(13)11(16)9(19-7(3)15)8(18-6(2)14)4-17-10(11)12/h8-10,16H,4H2,1-3H3/t8-,9+,10+,11-/m0/s1
InChIKeyCHUVBHQRNRQKTL-ZDCRXTMVSA-N
MW278.23 g/mol
LogP-0.50
Rot. Bonds3

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

[(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate (PubChem CID 67532434) has the molecular formula C11H15FO7 and a molecular weight of 278.23 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate
PubChem CID67532434
Molecular FormulaC11H15FO7
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name[(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H](F)[C@](O)(C(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H15FO7/c1-5(13)11(16)9(19-7(3)15)8(18-6(2)14)4-17-10(11)12/h8-10,16H,4H2,1-3H3/t8-,9+,10+,11-/m0/s1
InChIKeyCHUVBHQRNRQKTL-ZDCRXTMVSA-N
XLogP-0.50
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate (CID 67532434) is [(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate is CC(=O)O[C@H]1CO[C@@H](F)[C@](O)(C(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate?
The InChIKey is CHUVBHQRNRQKTL-ZDCRXTMVSA-N. The full InChI is InChI=1S/C11H15FO7/c1-5(13)11(16)9(19-7(3)15)8(18-6(2)14)4-17-10(11)12/h8-10,16H,4H2,1-3H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate?
[(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate has a molecular weight of 278.23 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-5-acetyl-4-acetyloxy-6-fluoro-5-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 67532434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).