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

C15H18FN3O9 — CID 134849747

IUPAC[(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](n2ccnc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)[C@@H]1F
InChIInChI=1S/C15H18FN3O9/c1-7(20)25-6-10-11(16)12(26-8(2)21)13(27-9(3)22)14(28-10)18-5-4-17-15(18)19(23)24/h4-5,10-14H,6H2,1-3H3/t10?,11-,12?,13?,14-/m1/s1
InChIKeyQCRPATGORYYUMH-YZYFRFPQSA-N
MW403.32 g/mol
LogP0.45
Rot. Bonds6

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

[(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 134849747) has the molecular formula C15H18FN3O9 and a molecular weight of 403.32 g/mol. Its IUPAC name is [(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
PubChem CID134849747
Molecular FormulaC15H18FN3O9
Molecular Weight403.32 g/mol
Exact Mass403.10
IUPAC Name[(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](n2ccnc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)[C@@H]1F
InChIInChI=1S/C15H18FN3O9/c1-7(20)25-6-10-11(16)12(26-8(2)21)13(27-9(3)22)14(28-10)18-5-4-17-15(18)19(23)24/h4-5,10-14H,6H2,1-3H3/t10?,11-,12?,13?,14-/m1/s1
InChIKeyQCRPATGORYYUMH-YZYFRFPQSA-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-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate (CID 134849747) is [(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](n2ccnc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)[C@@H]1F.
What is the InChIKey of [(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is QCRPATGORYYUMH-YZYFRFPQSA-N. The full InChI is InChI=1S/C15H18FN3O9/c1-7(20)25-6-10-11(16)12(26-8(2)21)13(27-9(3)22)14(28-10)18-5-4-17-15(18)19(23)24/h4-5,10-14H,6H2,1-3H3/t10?,11-,12?,13?,14-/m1/s1.
What are the key properties of [(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate?
[(3R,6R)-4,5-diacetyloxy-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl 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-3-fluoro-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134849747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).