[(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate

C8H12O5S — CID 54269500

IUPAC[(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)CS1
InChIInChI=1S/C8H12O5S/c1-5(9)11-3-8-13-7(4-14-8)12-6(2)10/h7-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyRJDQNCIJIBLJIS-YUMQZZPRSA-N
MW220.25 g/mol
LogP0.53
Rot. Bonds3

About [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate

[(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate (PubChem CID 54269500) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
PubChem CID54269500
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name[(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)CS1
InChIInChI=1S/C8H12O5S/c1-5(9)11-3-8-13-7(4-14-8)12-6(2)10/h7-8H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyRJDQNCIJIBLJIS-YUMQZZPRSA-N
XLogP0.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate (CID 54269500) is [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)CS1.
What is the InChIKey of [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate?
The InChIKey is RJDQNCIJIBLJIS-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H12O5S/c1-5(9)11-3-8-13-7(4-14-8)12-6(2)10/h7-8H,3-4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate?
[(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate has a molecular weight of 220.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate is sourced from PubChem (CID 54269500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).