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

C8H12O5S — CID 54269499

IUPAC[(2S,5R)-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+/m1/s1
InChIKeyRJDQNCIJIBLJIS-SFYZADRCSA-N
MW220.25 g/mol
LogP0.53
Rot. Bonds3

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

[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate (PubChem CID 54269499) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
PubChem CID54269499
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name[(2S,5R)-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+/m1/s1
InChIKeyRJDQNCIJIBLJIS-SFYZADRCSA-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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Related Compounds

[(2S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 11118412
[2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate
CID 141072389
(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
CID 10012786
[(2S)-4-acetyloxy-1,3-dioxolan-2-yl]methyl acetate
CID 118903241
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate
CID 11161502
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 172907884

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate (CID 54269499) is [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-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,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate?
The InChIKey is RJDQNCIJIBLJIS-SFYZADRCSA-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+/m1/s1.
What are the key properties of [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate?
[(2S,5R)-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,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate is sourced from PubChem (CID 54269499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).