[(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate

C13H19FO6S — CID 75412225

IUPAC[(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
SMILESCC(=O)OC[C@@H](SC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1F
InChIInChI=1S/C13H19FO6S/c1-6(15)17-5-8(21-7(2)16)10-9(14)11-12(18-10)20-13(3,4)19-11/h8-12H,5H2,1-4H3/t8-,9?,10-,11-,12-/m1/s1
InChIKeyFQMZCQWCQKTZBR-XBINAETPSA-N
MW322.35 g/mol
LogP1.41
Rot. Bonds4

About [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate

[(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate (PubChem CID 75412225) has the molecular formula C13H19FO6S and a molecular weight of 322.35 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
PubChem CID75412225
Molecular FormulaC13H19FO6S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name[(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
SMILESCC(=O)OC[C@@H](SC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1F
InChIInChI=1S/C13H19FO6S/c1-6(15)17-5-8(21-7(2)16)10-9(14)11-12(18-10)20-13(3,4)19-11/h8-12H,5H2,1-4H3/t8-,9?,10-,11-,12-/m1/s1
InChIKeyFQMZCQWCQKTZBR-XBINAETPSA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate with MolForge

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Related Compounds

[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 91455715
(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 145161649
[(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate
CID 156392164
[1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate
CID 156392165
[(1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate
CID 156392416
[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 164844020
[(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate
CID 166173119
[(1R)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate
CID 166173122
[2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 169727705
[2,2-Dimethyl-5-(2-oxo-1,3-oxathiolan-5-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 302254
3-S-Acetyl-1,2:5,6-di-O-isopropylidene-3-thioalphad-allofuranose
CID 6420437

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate?
The IUPAC name of [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate (CID 75412225) is [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate.
What is the SMILES notation for [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate?
The canonical SMILES for [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate is CC(=O)OC[C@@H](SC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1F.
What is the InChIKey of [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate?
The InChIKey is FQMZCQWCQKTZBR-XBINAETPSA-N. The full InChI is InChI=1S/C13H19FO6S/c1-6(15)17-5-8(21-7(2)16)10-9(14)11-12(18-10)20-13(3,4)19-11/h8-12H,5H2,1-4H3/t8-,9?,10-,11-,12-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate?
[(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate has a molecular weight of 322.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate is sourced from PubChem (CID 75412225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).