[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate

C12H17FO8 — CID 141343269

IUPAC[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)OC1O[C@H](CO)[C@@H](F)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H17FO8/c1-5(15)18-10-9(13)8(4-14)21-12(20-7(3)17)11(10)19-6(2)16/h8-12,14H,4H2,1-3H3/t8-,9-,10+,11-,12?/m1/s1
InChIKeyQFDLJPYZODNVIN-OZRWLHRGSA-N
MW308.26 g/mol
LogP-0.53
Rot. Bonds4

About [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate

[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate (PubChem CID 141343269) has the molecular formula C12H17FO8 and a molecular weight of 308.26 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID141343269
Molecular FormulaC12H17FO8
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)OC1O[C@H](CO)[C@@H](F)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H17FO8/c1-5(15)18-10-9(13)8(4-14)21-12(20-7(3)17)11(10)19-6(2)16/h8-12,14H,4H2,1-3H3/t8-,9-,10+,11-,12?/m1/s1
InChIKeyQFDLJPYZODNVIN-OZRWLHRGSA-N
XLogP-0.53
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 22870722
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(3R,4S,5R,6R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl] acetate
CID 146660249
[(2S,3S,4R)-4,5-diacetyloxy-2-(fluoromethyl)oxolan-3-yl] acetate
CID 54559417
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 54088551
[4,5,6-triacetyloxy-2-(fluoromethyl)oxan-3-yl] acetate
CID 539135
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate (CID 141343269) is [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate is CC(=O)OC1O[C@H](CO)[C@@H](F)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate?
The InChIKey is QFDLJPYZODNVIN-OZRWLHRGSA-N. The full InChI is InChI=1S/C12H17FO8/c1-5(15)18-10-9(13)8(4-14)21-12(20-7(3)17)11(10)19-6(2)16/h8-12,14H,4H2,1-3H3/t8-,9-,10+,11-,12?/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate?
[(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate has a molecular weight of 308.26 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-2,3-diacetyloxy-5-fluoro-6-(hydroxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 141343269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).