[(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

C13H19FO7S — CID 91455715

IUPAC[(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
SMILESCC(=O)OC[C@@H](SC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)F
InChIInChI=1S/C13H19FO7S/c1-6(15)18-5-8(22-7(2)16)9-13(14,17)10-11(19-9)21-12(3,4)20-10/h8-11,17H,5H2,1-4H3/t8-,9-,10+,11-,13+/m1/s1
InChIKeyMCARHGDNADQQFN-HMUNZLOLSA-N
MW338.35 g/mol
LogP0.73
Rot. Bonds4

About [(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

[(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 (PubChem CID 91455715) has the molecular formula C13H19FO7S and a molecular weight of 338.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91455715
Molecular FormulaC13H19FO7S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Name[(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
SMILESCC(=O)OC[C@@H](SC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)F
InChIInChI=1S/C13H19FO7S/c1-6(15)18-5-8(22-7(2)16)9-13(14,17)10-11(19-9)21-12(3,4)20-10/h8-11,17H,5H2,1-4H3/t8-,9-,10+,11-,13+/m1/s1
InChIKeyMCARHGDNADQQFN-HMUNZLOLSA-N
XLogP0.73
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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

(2R,3R,4R,5R)-2-[(1S)-2-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanyl-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 71660297
[(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate
CID 90793415
S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 91539475
[(2R,3R)-2-acetylsulfanyl-3-fluoro-3-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 117681371
[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
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91377899
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91406985
S-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate
CID 101500787
[(2R)-2-[(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 11034616
[(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
[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 97359067

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@H](SC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)F.
What is the InChIKey of [(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?
The InChIKey is MCARHGDNADQQFN-HMUNZLOLSA-N. The full InChI is InChI=1S/C13H19FO7S/c1-6(15)18-5-8(22-7(2)16)9-13(14,17)10-11(19-9)21-12(3,4)20-10/h8-11,17H,5H2,1-4H3/t8-,9-,10+,11-,13+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 338.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91455715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).