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

C12H19FO5 — CID 170260870

IUPAC[(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](CF)[C@H](C)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C12H19FO5/c1-6-7(2)11(16-8(3)14)12(17-9(4)15)18-10(6)5-13/h6-7,10-12H,5H2,1-4H3/t6-,7?,10-,11-,12?/m1/s1
InChIKeyDYZKAMAVAXMZLN-FHPRLWBVSA-N
MW262.28 g/mol
LogP1.45
Rot. Bonds3

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

[(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate (PubChem CID 170260870) has the molecular formula C12H19FO5 and a molecular weight of 262.28 g/mol. Its IUPAC name is [(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate
PubChem CID170260870
Molecular FormulaC12H19FO5
Molecular Weight262.28 g/mol
Exact Mass262.12
IUPAC Name[(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](CF)[C@H](C)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C12H19FO5/c1-6-7(2)11(16-8(3)14)12(17-9(4)15)18-10(6)5-13/h6-7,10-12H,5H2,1-4H3/t6-,7?,10-,11-,12?/m1/s1
InChIKeyDYZKAMAVAXMZLN-FHPRLWBVSA-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,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate (CID 170260870) is [(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate is CC(=O)OC1O[C@H](CF)[C@H](C)C(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is DYZKAMAVAXMZLN-FHPRLWBVSA-N. The full InChI is InChI=1S/C12H19FO5/c1-6-7(2)11(16-8(3)14)12(17-9(4)15)18-10(6)5-13/h6-7,10-12H,5H2,1-4H3/t6-,7?,10-,11-,12?/m1/s1.
What are the key properties of [(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate?
[(3R,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] 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,5R,6S)-2-acetyloxy-6-(fluoromethyl)-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 170260870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).