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

C17H23FO11 — CID 11058920

IUPAC[(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)O[C@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H23FO11/c1-8(19)24-6-17(7-25-9(2)20)15(28-12(5)23)13(26-10(3)21)14(16(18)29-17)27-11(4)22/h13-16H,6-7H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyLGVFWRUKQJNXFB-WCVJEAGWSA-N
MW422.36 g/mol
LogP-0.03
Rot. Bonds7

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

[(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate (PubChem CID 11058920) has the molecular formula C17H23FO11 and a molecular weight of 422.36 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate
PubChem CID11058920
Molecular FormulaC17H23FO11
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name[(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)O[C@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H23FO11/c1-8(19)24-6-17(7-25-9(2)20)15(28-12(5)23)13(26-10(3)21)14(16(18)29-17)27-11(4)22/h13-16H,6-7H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyLGVFWRUKQJNXFB-WCVJEAGWSA-N
XLogP-0.03
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate with MolForge

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Related Compounds

2,3,4,6-tetra-o-Acetyl-alpha-D-galactopyranosyl fluoride
CID 2825888
2,3,4,6-Tetra-O-acetyl-D-mannopyranosyl Fluoride
CID 538808
2,3,4,6-Tetra-O-acetyl-alpha-D-glucopyranosyl fluoride
CID 11142654
beta-D-Glucopyranosyl fluoride tetraacetate
CID 11783062
2,3,4,6-Tetra-O-pivaloyl-D-mannopyranosyl fluoride
CID 52932114
2,3,4,6-Tetra-O-acetyl-alpha-D-mannopyranosyl fluoride
CID 11268124
[(3R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 89636960
[(3R,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 134839527
Glucitol, 6-deoxy-6-fluoro-, pentaacetate, D-
CID 539752
[(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 134943753
[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134971376
[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate (CID 11058920) is [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate is CC(=O)OCC1(COC(C)=O)O[C@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate?
The InChIKey is LGVFWRUKQJNXFB-WCVJEAGWSA-N. The full InChI is InChI=1S/C17H23FO11/c1-8(19)24-6-17(7-25-9(2)20)15(28-12(5)23)13(26-10(3)21)14(16(18)29-17)27-11(4)22/h13-16H,6-7H2,1-5H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate?
[(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate has a molecular weight of 422.36 g/mol, XLogP of -0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-3,4,5-triacetyloxy-2-(acetyloxymethyl)-6-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 11058920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).