[(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C10H13FO5 — CID 50936909

IUPAC[(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC=CC(F)[C@@H]1OC(C)=O
InChIInChI=1S/C10H13FO5/c1-6(12)15-5-9-10(16-7(2)13)8(11)3-4-14-9/h3-4,8-10H,5H2,1-2H3/t8?,9-,10-/m0/s1
InChIKeyXXKSPKJFWZJPKR-AGROOBSYSA-N
MW232.21 g/mol
LogP0.73
Rot. Bonds3

About [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 50936909) has the molecular formula C10H13FO5 and a molecular weight of 232.21 g/mol. Its IUPAC name is [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID50936909
Molecular FormulaC10H13FO5
Molecular Weight232.21 g/mol
Exact Mass232.07
IUPAC Name[(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC=CC(F)[C@@H]1OC(C)=O
InChIInChI=1S/C10H13FO5/c1-6(12)15-5-9-10(16-7(2)13)8(11)3-4-14-9/h3-4,8-10H,5H2,1-2H3/t8?,9-,10-/m0/s1
InChIKeyXXKSPKJFWZJPKR-AGROOBSYSA-N
XLogP0.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 50936909) is [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC=CC(F)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is XXKSPKJFWZJPKR-AGROOBSYSA-N. The full InChI is InChI=1S/C10H13FO5/c1-6(12)15-5-9-10(16-7(2)13)8(11)3-4-14-9/h3-4,8-10H,5H2,1-2H3/t8?,9-,10-/m0/s1.
What are the key properties of [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 232.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-acetyloxy-4-fluoro-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 50936909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).