[3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate

C14H17FN2O7 — CID 536772

IUPAC[3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccnc2F)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H17FN2O7/c1-7(18)21-6-10-11(22-8(2)19)12(23-9(3)20)13(24-10)17-5-4-16-14(17)15/h4-5,10-13H,6H2,1-3H3
InChIKeyTWDOYXTXNRDXSZ-UHFFFAOYSA-N
MW344.30 g/mol
LogP0.35
Rot. Bonds5

About [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate

[3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 536772) has the molecular formula C14H17FN2O7 and a molecular weight of 344.30 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID536772
Molecular FormulaC14H17FN2O7
Molecular Weight344.30 g/mol
Exact Mass344.10
IUPAC Name[3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2ccnc2F)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H17FN2O7/c1-7(18)21-6-10-11(22-8(2)19)12(23-9(3)20)13(24-10)17-5-4-16-14(17)15/h4-5,10-13H,6H2,1-3H3
InChIKeyTWDOYXTXNRDXSZ-UHFFFAOYSA-N
XLogP0.35
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 50.35
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 [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate (CID 536772) is [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2ccnc2F)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is TWDOYXTXNRDXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O7/c1-7(18)21-6-10-11(22-8(2)19)12(23-9(3)20)13(24-10)17-5-4-16-14(17)15/h4-5,10-13H,6H2,1-3H3.
What are the key properties of [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate?
[3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 344.30 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-(2-fluoroimidazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 536772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).