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

C12H19FO5 — CID 70905893

IUPAC[(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(C)[C@@H](F)[C@@H]1C
InChIInChI=1S/C12H19FO5/c1-6-10(5-16-8(3)14)18-12(17-9(4)15)7(2)11(6)13/h6-7,10-12H,5H2,1-4H3/t6-,7?,10?,11+,12?/m1/s1
InChIKeyXRCQYGXACAATRK-NCFFCBDJSA-N
MW262.28 g/mol
LogP1.45
Rot. Bonds3

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

[(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate (PubChem CID 70905893) has the molecular formula C12H19FO5 and a molecular weight of 262.28 g/mol. Its IUPAC name is [(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate
PubChem CID70905893
Molecular FormulaC12H19FO5
Molecular Weight262.28 g/mol
Exact Mass262.12
IUPAC Name[(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(C)[C@@H](F)[C@@H]1C
InChIInChI=1S/C12H19FO5/c1-6-10(5-16-8(3)14)18-12(17-9(4)15)7(2)11(6)13/h6-7,10-12H,5H2,1-4H3/t6-,7?,10?,11+,12?/m1/s1
InChIKeyXRCQYGXACAATRK-NCFFCBDJSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate (CID 70905893) is [(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(C)[C@@H](F)[C@@H]1C.
What is the InChIKey of [(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate?
The InChIKey is XRCQYGXACAATRK-NCFFCBDJSA-N. The full InChI is InChI=1S/C12H19FO5/c1-6-10(5-16-8(3)14)18-12(17-9(4)15)7(2)11(6)13/h6-7,10-12H,5H2,1-4H3/t6-,7?,10?,11+,12?/m1/s1.
What are the key properties of [(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate?
[(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 262.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-6-acetyloxy-4-fluoro-3,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 70905893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).