[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate

C14H19FO9 — CID 11068051

IUPAC[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)C([18F])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H19FO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11?,12-,13-,14-/m1/s1/i15-1
InChIKeyKIPRSJXOVDEYLX-FCFPADTLSA-N
MW349.30 g/mol
LogP0.04
Rot. Bonds5

About [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate

[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate (PubChem CID 11068051) has the molecular formula C14H19FO9 and a molecular weight of 349.30 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
PubChem CID11068051
Molecular FormulaC14H19FO9
Molecular Weight349.30 g/mol
Exact Mass349.10
IUPAC Name[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)C([18F])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H19FO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11?,12-,13-,14-/m1/s1/i15-1
InChIKeyKIPRSJXOVDEYLX-FCFPADTLSA-N
XLogP0.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-4,6-diacetyloxy-5-fluoro-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172822615
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate
CID 154725564
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 22870722
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-fluoro-6-(trifluoromethoxy)oxan-2-yl]methyl acetate
CID 14311474
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate (CID 11068051) is [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)C([18F])[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate?
The InChIKey is KIPRSJXOVDEYLX-FCFPADTLSA-N. The full InChI is InChI=1S/C14H19FO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11?,12-,13-,14-/m1/s1/i15-1.
What are the key properties of [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate?
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate has a molecular weight of 349.30 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 11068051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).