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

C14H19FO9 — CID 539112

IUPAC(3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(F)C1OC(C)=O
InChIInChI=1S/C14H19FO9/c1-6(16)20-5-10-12(21-7(2)17)11(15)13(22-8(3)18)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3
InChIKeyLIPVVBXVHVLOLU-UHFFFAOYSA-N
MW350.30 g/mol
LogP0.04
Rot. Bonds5

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

(3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate (PubChem CID 539112) has the molecular formula C14H19FO9 and a molecular weight of 350.30 g/mol. Its IUPAC name is (3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate
PubChem CID539112
Molecular FormulaC14H19FO9
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name(3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(F)C1OC(C)=O
InChIInChI=1S/C14H19FO9/c1-6(16)20-5-10-12(21-7(2)17)11(15)13(22-8(3)18)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3
InChIKeyLIPVVBXVHVLOLU-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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Frequently Asked Questions

What is the IUPAC name of (3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate?
The IUPAC name of (3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate (CID 539112) is (3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate.
What is the SMILES notation for (3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate?
The canonical SMILES for (3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(F)C1OC(C)=O.
What is the InChIKey of (3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate?
The InChIKey is LIPVVBXVHVLOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO9/c1-6(16)20-5-10-12(21-7(2)17)11(15)13(22-8(3)18)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3.
What are the key properties of (3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate?
(3,5,6-triacetyloxy-4-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 (3,5,6-triacetyloxy-4-fluorooxan-2-yl)methyl acetate is sourced from PubChem (CID 539112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).