[(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate

C11H15FO6S — CID 91064451

IUPAC[(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](CSC(C)=O)[C@H](F)[C@H]1OC(C)=O
InChIInChI=1S/C11H15FO6S/c1-5(13)16-10-9(12)8(4-19-7(3)15)18-11(10)17-6(2)14/h8-11H,4H2,1-3H3/t8-,9+,10-,11?/m1/s1
InChIKeyONZYAWREFDIYPC-GZBOUJLJSA-N
MW294.30 g/mol
LogP0.82
Rot. Bonds4

About [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate

[(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate (PubChem CID 91064451) has the molecular formula C11H15FO6S and a molecular weight of 294.30 g/mol. Its IUPAC name is [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate
PubChem CID91064451
Molecular FormulaC11H15FO6S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name[(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@H](CSC(C)=O)[C@H](F)[C@H]1OC(C)=O
InChIInChI=1S/C11H15FO6S/c1-5(13)16-10-9(12)8(4-19-7(3)15)18-11(10)17-6(2)14/h8-11H,4H2,1-3H3/t8-,9+,10-,11?/m1/s1
InChIKeyONZYAWREFDIYPC-GZBOUJLJSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-Acetoxy-2-diacetoxymethyl-5-(trifluoromethyl)thiolane
CID 129877259
1,2,3-Tri-o-acetyl-5-deoxy-5-methylthio-beta-d-ribofuranose
CID 69970118
[(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-(methoxycarbonyloxymethyl)thiolan-2-yl] acetate
CID 89975734
[(3S,4S,5R)-3-fluoro-4-methoxycarbonyloxy-5-methylthiolan-2-yl] acetate
CID 118108774
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate
CID 141485978
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl] acetate
CID 175035699
[(2R,3S,4S)-4-fluoro-5-hydroxy-3-methoxycarbonyloxythiolan-2-yl] acetate
CID 175037073
[(3aR,6S,7S,7aR)-7-fluoro-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-thiopyrano[2,3-d][1,3]dioxol-6-yl] acetate
CID 101537233
S-[[(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 101850058
[(2S,3S,4S)-4,5-diacetyloxy-2-[(1S)-1-acetylsulfanylethyl]oxolan-3-yl] acetate
CID 15726744
[(2S,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] acetate
CID 69969482
[(2S,3S,4R)-4,5-diacetyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] acetate
CID 134240511

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate?
The IUPAC name of [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate (CID 91064451) is [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate is CC(=O)OC1O[C@H](CSC(C)=O)[C@H](F)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate?
The InChIKey is ONZYAWREFDIYPC-GZBOUJLJSA-N. The full InChI is InChI=1S/C11H15FO6S/c1-5(13)16-10-9(12)8(4-19-7(3)15)18-11(10)17-6(2)14/h8-11H,4H2,1-3H3/t8-,9+,10-,11?/m1/s1.
What are the key properties of [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate?
[(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate has a molecular weight of 294.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate is sourced from PubChem (CID 91064451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).