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

C12H19FO5 — CID 70933914

IUPAC[(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](F)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H19FO5/c1-6-7(2)11(17-9(4)15)12(13)18-10(6)5-16-8(3)14/h6-7,10-12H,5H2,1-4H3/t6-,7-,10?,11?,12-/m0/s1
InChIKeyRGZWZZAPNQIPML-GOLUAAKOSA-N
MW262.28 g/mol
LogP1.45
Rot. Bonds3

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

[(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 70933914) has the molecular formula C12H19FO5 and a molecular weight of 262.28 g/mol. Its IUPAC name is [(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID70933914
Molecular FormulaC12H19FO5
Molecular Weight262.28 g/mol
Exact Mass262.12
IUPAC Name[(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](F)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H19FO5/c1-6-7(2)11(17-9(4)15)12(13)18-10(6)5-16-8(3)14/h6-7,10-12H,5H2,1-4H3/t6-,7-,10?,11?,12-/m0/s1
InChIKeyRGZWZZAPNQIPML-GOLUAAKOSA-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 [(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate (CID 70933914) is [(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](F)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is RGZWZZAPNQIPML-GOLUAAKOSA-N. The full InChI is InChI=1S/C12H19FO5/c1-6-7(2)11(17-9(4)15)12(13)18-10(6)5-16-8(3)14/h6-7,10-12H,5H2,1-4H3/t6-,7-,10?,11?,12-/m0/s1.
What are the key properties of [(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate?
[(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-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 [(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 70933914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).