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

C10H16O5S — CID 86306638

IUPAC[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](OC(C)=O)CS1
InChIInChI=1S/C10H16O5S/c1-3-4-8(12)13-5-10-15-9(6-16-10)14-7(2)11/h9-10H,3-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyZRDBSYAWEPHALC-ZJUUUORDSA-N
MW248.30 g/mol
LogP1.31
Rot. Bonds5

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

[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate (PubChem CID 86306638) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
PubChem CID86306638
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](OC(C)=O)CS1
InChIInChI=1S/C10H16O5S/c1-3-4-8(12)13-5-10-15-9(6-16-10)14-7(2)11/h9-10H,3-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyZRDBSYAWEPHALC-ZJUUUORDSA-N
XLogP1.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-Acetyloxy-1,3-oxathiolan-2-yl)methyl acetate
CID 22607113
(5-acetyloxy-1,3-oxathiolan-2-yl)methyl Butanoate
CID 11379646
(4-Acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate
CID 67182327
Methyl [(2,5-dimethoxytetrahydrofuran-3-yl)sulfanyl]acetate
CID 91695968
(5-oxo-1,3-oxathiolan-2-yl)methyl Butanoate
CID 11206498
[(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate
CID 11217955
[(2R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 11390993
1-Ethylsulfanylcarbonyloxyethyl butanoate
CID 14800997
Actinium;(5-hydroxy-1,3-oxathiolan-2-yl)methyl butanoate
CID 20593349
[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
CID 54269499
[(2S,5S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
CID 54269500
[Acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate
CID 54312614

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate?
The IUPAC name of [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate (CID 86306638) is [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate?
The canonical SMILES for [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate is CCCC(=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 butanoate?
The InChIKey is ZRDBSYAWEPHALC-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O5S/c1-3-4-8(12)13-5-10-15-9(6-16-10)14-7(2)11/h9-10H,3-6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of [(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate?
[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate has a molecular weight of 248.30 g/mol, XLogP of 1.31, 5 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 butanoate is sourced from PubChem (CID 86306638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).