[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate

C11H15FO7S — CID 141485978

IUPAC[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate
SMILESCOC(=O)O[C@H]1[C@H](F)C(OC(C)=O)S[C@@H]1COC(C)=O
InChIInChI=1S/C11H15FO7S/c1-5(13)17-4-7-9(19-11(15)16-3)8(12)10(20-7)18-6(2)14/h7-10H,4H2,1-3H3/t7-,8+,9-,10?/m1/s1
InChIKeyJSRVEECHXUROCE-WSSOQDAQSA-N
MW310.30 g/mol
LogP1.04
Rot. Bonds4

About [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate

[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate (PubChem CID 141485978) has the molecular formula C11H15FO7S and a molecular weight of 310.30 g/mol. Its IUPAC name is [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate
PubChem CID141485978
Molecular FormulaC11H15FO7S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate
SMILESCOC(=O)O[C@H]1[C@H](F)C(OC(C)=O)S[C@@H]1COC(C)=O
InChIInChI=1S/C11H15FO7S/c1-5(13)17-4-7-9(19-11(15)16-3)8(12)10(20-7)18-6(2)14/h7-10H,4H2,1-3H3/t7-,8+,9-,10?/m1/s1
InChIKeyJSRVEECHXUROCE-WSSOQDAQSA-N
XLogP1.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5S)-2-acetyloxy-5-(acetylsulfanylmethyl)-4-fluorooxolan-3-yl] acetate
CID 91064451
3-Acetoxy-2-diacetoxymethyl-5-(trifluoromethyl)thiolane
CID 129877259
[(2R,3S,4S)-4-fluoro-5-hydroxy-2-(methoxycarbonyloxymethyl)thiolan-3-yl] methyl carbonate
CID 89975532
[(3S,4S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorothiolan-2-yl] acetate
CID 89975631
[(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
[(3R,4S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)thiolan-2-yl] acetate
CID 118336410
[(2R,3S,4S)-4-fluoro-5-hydroxy-3-methoxycarbonyloxythiolan-2-yl]methyl acetate
CID 141485971
[(2R,3S,4S)-4-fluoro-2-(methoxycarbonyloxymethyl)-5-methylthiolan-3-yl] methyl carbonate
CID 146406668
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl] acetate
CID 175035699
[(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate
CID 54278684
Ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate
CID 106493599

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate (CID 141485978) is [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate is COC(=O)O[C@H]1[C@H](F)C(OC(C)=O)S[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate?
The InChIKey is JSRVEECHXUROCE-WSSOQDAQSA-N. The full InChI is InChI=1S/C11H15FO7S/c1-5(13)17-4-7-9(19-11(15)16-3)8(12)10(20-7)18-6(2)14/h7-10H,4H2,1-3H3/t7-,8+,9-,10?/m1/s1.
What are the key properties of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate?
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate has a molecular weight of 310.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-methoxycarbonyloxythiolan-2-yl]methyl acetate is sourced from PubChem (CID 141485978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).