[(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate

C22H22FNO7 — CID 69403550

IUPAC[(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate
SMILESCC(=O)N[C@H]1C(O)O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H22FNO7/c1-13(25)24-18-19(31-21(27)15-10-6-3-7-11-15)17(23)16(30-22(18)28)12-29-20(26)14-8-4-2-5-9-14/h2-11,16-19,22,28H,12H2,1H3,(H,24,25)/t16-,17-,18-,19+,22?/m1/s1
InChIKeyMGFAVUIXGLESSX-ONNRWAPFSA-N
MW431.42 g/mol
LogP1.63
Rot. Bonds6

About [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 69403550) has the molecular formula C22H22FNO7 and a molecular weight of 431.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate
PubChem CID69403550
Molecular FormulaC22H22FNO7
Molecular Weight431.42 g/mol
Exact Mass431.14
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate
SMILESCC(=O)N[C@H]1C(O)O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H22FNO7/c1-13(25)24-18-19(31-21(27)15-10-6-3-7-11-15)17(23)16(30-22(18)28)12-29-20(26)14-8-4-2-5-9-14/h2-11,16-19,22,28H,12H2,1H3,(H,24,25)/t16-,17-,18-,19+,22?/m1/s1
InChIKeyMGFAVUIXGLESSX-ONNRWAPFSA-N
XLogP1.63
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate (CID 69403550) is [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate is CC(=O)N[C@H]1C(O)O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate?
The InChIKey is MGFAVUIXGLESSX-ONNRWAPFSA-N. The full InChI is InChI=1S/C22H22FNO7/c1-13(25)24-18-19(31-21(27)15-10-6-3-7-11-15)17(23)16(30-22(18)28)12-29-20(26)14-8-4-2-5-9-14/h2-11,16-19,22,28H,12H2,1H3,(H,24,25)/t16-,17-,18-,19+,22?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 431.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-4-benzoyloxy-3-fluoro-6-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 69403550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).