[(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate

C15H18FN3O9 — CID 134850003

IUPAC[(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](n2ccnc2[N+](=O)[O-])OC(CF)[C@@H]1OC(C)=O
InChIInChI=1S/C15H18FN3O9/c1-7(20)25-11-10(6-16)28-14(18-5-4-17-15(18)19(23)24)13(27-9(3)22)12(11)26-8(2)21/h4-5,10-14H,6H2,1-3H3/t10?,11-,12?,13?,14+/m0/s1
InChIKeyZOZIIVQYKAAVSH-ARDLJMPDSA-N
MW403.32 g/mol
LogP0.45
Rot. Bonds6

About [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate

[(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate (PubChem CID 134850003) has the molecular formula C15H18FN3O9 and a molecular weight of 403.32 g/mol. Its IUPAC name is [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate
PubChem CID134850003
Molecular FormulaC15H18FN3O9
Molecular Weight403.32 g/mol
Exact Mass403.10
IUPAC Name[(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](n2ccnc2[N+](=O)[O-])OC(CF)[C@@H]1OC(C)=O
InChIInChI=1S/C15H18FN3O9/c1-7(20)25-11-10(6-16)28-14(18-5-4-17-15(18)19(23)24)13(27-9(3)22)12(11)26-8(2)21/h4-5,10-14H,6H2,1-3H3/t10?,11-,12?,13?,14+/m0/s1
InChIKeyZOZIIVQYKAAVSH-ARDLJMPDSA-N
XLogP0.45
TPSA149.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate?
The IUPAC name of [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate (CID 134850003) is [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](n2ccnc2[N+](=O)[O-])OC(CF)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate?
The InChIKey is ZOZIIVQYKAAVSH-ARDLJMPDSA-N. The full InChI is InChI=1S/C15H18FN3O9/c1-7(20)25-11-10(6-16)28-14(18-5-4-17-15(18)19(23)24)13(27-9(3)22)12(11)26-8(2)21/h4-5,10-14H,6H2,1-3H3/t10?,11-,12?,13?,14+/m0/s1.
What are the key properties of [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate?
[(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate has a molecular weight of 403.32 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-(2-nitroimidazol-1-yl)oxan-3-yl] acetate is sourced from PubChem (CID 134850003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).