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

C14H19FO9 — CID 538808

IUPAC(3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(F)C(OC(C)=O)C(OC(C)=O)C1OC(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
InChIKeyJJXATNWYELAACC-UHFFFAOYSA-N
MW350.30 g/mol
LogP0.04
Rot. Bonds5

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

(3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate (PubChem CID 538808) has the molecular formula C14H19FO9 and a molecular weight of 350.30 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate
PubChem CID538808
Molecular FormulaC14H19FO9
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name(3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(F)C(OC(C)=O)C(OC(C)=O)C1OC(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
InChIKeyJJXATNWYELAACC-UHFFFAOYSA-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

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CID 95144
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Sorbitol hexaacetate
CID 9802952
alpha-D-Galactopyranosyl bromide, tetraacetate
CID 102932
alpha-Acetobromogalactose
CID 2734143
Mannitol, 1,3,4-tri-O-methyl-, triacetate, D-
CID 22848810
[(2S,3S,4S,5S)-2,5-Diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
CID 15608077
1,3,4,6-Tetra-O-acetyl-2-deoxy-2-fluoro-D-glucopyranose
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

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate (CID 538808) is (3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate is CC(=O)OCC1OC(F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate?
The InChIKey is JJXATNWYELAACC-UHFFFAOYSA-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.
What are the key properties of (3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate?
(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 (3,4,5-triacetyloxy-6-fluorooxan-2-yl)methyl acetate is sourced from PubChem (CID 538808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).