[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate

C16H21FO11 — CID 54105040

IUPAC[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)F
InChIInChI=1S/C16H21FO11/c1-7(18)24-6-12(25-8(2)19)13(26-9(3)20)14(27-10(4)21)15(16(17)23)28-11(5)22/h12-15H,6H2,1-5H3/t12-,13-,14+,15+/m1/s1
InChIKeyNDDRHHRTMUFMDR-KBXIAJHMSA-N
MW408.33 g/mol
LogP-0.23
Rot. Bonds10

About [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate

[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate (PubChem CID 54105040) has the molecular formula C16H21FO11 and a molecular weight of 408.33 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate
PubChem CID54105040
Molecular FormulaC16H21FO11
Molecular Weight408.33 g/mol
Exact Mass408.11
IUPAC Name[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)F
InChIInChI=1S/C16H21FO11/c1-7(18)24-6-12(25-8(2)19)13(26-9(3)20)14(27-10(4)21)15(16(17)23)28-11(5)22/h12-15H,6H2,1-5H3/t12-,13-,14+,15+/m1/s1
InChIKeyNDDRHHRTMUFMDR-KBXIAJHMSA-N
XLogP-0.23
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate (CID 54105040) is [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)F.
What is the InChIKey of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate?
The InChIKey is NDDRHHRTMUFMDR-KBXIAJHMSA-N. The full InChI is InChI=1S/C16H21FO11/c1-7(18)24-6-12(25-8(2)19)13(26-9(3)20)14(27-10(4)21)15(16(17)23)28-11(5)22/h12-15H,6H2,1-5H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate?
[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate has a molecular weight of 408.33 g/mol, XLogP of -0.23, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-6-fluoro-6-oxohexyl] acetate is sourced from PubChem (CID 54105040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).