[(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate

C14H19FO9 — CID 87127133

IUPAC[(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@@H](CF)OC(C)=O
InChIInChI=1S/C14H19FO9/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h6,11-14H,5H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyGNURPWYJTHFZGS-ZOBORPQBSA-N
MW350.30 g/mol
LogP-0.12
Rot. Bonds9

About [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate

[(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate (PubChem CID 87127133) has the molecular formula C14H19FO9 and a molecular weight of 350.30 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate
PubChem CID87127133
Molecular FormulaC14H19FO9
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name[(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@@H](CF)OC(C)=O
InChIInChI=1S/C14H19FO9/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h6,11-14H,5H2,1-4H3/t11-,12+,13+,14-/m1/s1
InChIKeyGNURPWYJTHFZGS-ZOBORPQBSA-N
XLogP-0.12
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate (CID 87127133) is [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate is CC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@@H](CF)OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate?
The InChIKey is GNURPWYJTHFZGS-ZOBORPQBSA-N. The full InChI is InChI=1S/C14H19FO9/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h6,11-14H,5H2,1-4H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate?
[(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate has a molecular weight of 350.30 g/mol, XLogP of -0.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3,4,5-triacetyloxy-1-fluoro-6-oxohexan-2-yl] acetate is sourced from PubChem (CID 87127133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).