[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate

C11H15FO8S — CID 118119336

IUPAC[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
SMILESCC(=O)OC1S[C@H](COC(=O)CO)[C@@H](OC(=O)CO)[C@@H]1F
InChIInChI=1S/C11H15FO8S/c1-5(15)19-11-9(12)10(20-8(17)3-14)6(21-11)4-18-7(16)2-13/h6,9-11,13-14H,2-4H2,1H3/t6-,9+,10-,11?/m1/s1
InChIKeySOXUOTDFTGOZIA-HXZOXPKISA-N
MW326.30 g/mol
LogP-1.23
Rot. Bonds6

About [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate

[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate (PubChem CID 118119336) has the molecular formula C11H15FO8S and a molecular weight of 326.30 g/mol. Its IUPAC name is [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
PubChem CID118119336
Molecular FormulaC11H15FO8S
Molecular Weight326.30 g/mol
Exact Mass326.05
IUPAC Name[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
SMILESCC(=O)OC1S[C@H](COC(=O)CO)[C@@H](OC(=O)CO)[C@@H]1F
InChIInChI=1S/C11H15FO8S/c1-5(15)19-11-9(12)10(20-8(17)3-14)6(21-11)4-18-7(16)2-13/h6,9-11,13-14H,2-4H2,1H3/t6-,9+,10-,11?/m1/s1
InChIKeySOXUOTDFTGOZIA-HXZOXPKISA-N
XLogP-1.23
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
The IUPAC name of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate (CID 118119336) is [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate.
What is the SMILES notation for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
The canonical SMILES for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate is CC(=O)OC1S[C@H](COC(=O)CO)[C@@H](OC(=O)CO)[C@@H]1F.
What is the InChIKey of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
The InChIKey is SOXUOTDFTGOZIA-HXZOXPKISA-N. The full InChI is InChI=1S/C11H15FO8S/c1-5(15)19-11-9(12)10(20-8(17)3-14)6(21-11)4-18-7(16)2-13/h6,9-11,13-14H,2-4H2,1H3/t6-,9+,10-,11?/m1/s1.
What are the key properties of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate has a molecular weight of 326.30 g/mol, XLogP of -1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate is sourced from PubChem (CID 118119336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).