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

C14H19FO9 — CID 134943753

IUPAC[(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](F)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19FO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10?,11-,12?,13?,14+/m0/s1
InChIKeyJJXATNWYELAACC-ARDLJMPDSA-N
MW350.30 g/mol
LogP0.04
Rot. Bonds5

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

[(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate (PubChem CID 134943753) has the molecular formula C14H19FO9 and a molecular weight of 350.30 g/mol. Its IUPAC name is [(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
PubChem CID134943753
Molecular FormulaC14H19FO9
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name[(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](F)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19FO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10?,11-,12?,13?,14+/m0/s1
InChIKeyJJXATNWYELAACC-ARDLJMPDSA-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 ≤ 500350.30
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

alpha-D-Glucopyranoside, methyl, tetraacetate
CID 95144
alpha-D-Glucopyranosyl bromide, tetraacetate
CID 101776
Perseitol heptaacetate
CID 539123
Sorbitol hexaacetate
CID 9802952
alpha-D-Galactopyranosyl bromide, tetraacetate
CID 102932
[(2S,3S,4S,5S)-2,5-Diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
CID 15608077
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-fluorooxan-2-yl]methyl acetate
CID 11688873
(4,5,6-Triacetyloxy-2-methyloxan-3-yl) acetate
CID 273721
1,5-Anhydro-D-glucitol 2,3,4,6-Tetraacetate
CID 2728909
1,5-Anhydro-D-galactitol 2,3,4,6-tetraacetate
CID 6710916
1,5-Anhydro-d-glucitol, tetra-O-acetyl-
CID 314439
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside
CID 2728821

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate (CID 134943753) is [(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](F)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate?
The InChIKey is JJXATNWYELAACC-ARDLJMPDSA-N. The full InChI is InChI=1S/C14H19FO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10?,11-,12?,13?,14+/m0/s1.
What are the key properties of [(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate?
[(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate has a molecular weight of 350.30 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 [(3S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 134943753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).