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

C23H24FNO7 — CID 134933780

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C23H24FNO7/c1-14(26)25-19-20(32-22(28)16-11-7-4-8-12-16)18(24)17(31-23(19)29-2)13-30-21(27)15-9-5-3-6-10-15/h3-12,17-20,23H,13H2,1-2H3,(H,25,26)/t17-,18-,19-,20+,23+/m1/s1
InChIKeyIKNLSIDYIIBHDD-PXUBBOAPSA-N
MW445.44 g/mol
LogP2.28
Rot. Bonds7

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

[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate (PubChem CID 134933780) has the molecular formula C23H24FNO7 and a molecular weight of 445.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
PubChem CID134933780
Molecular FormulaC23H24FNO7
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C23H24FNO7/c1-14(26)25-19-20(32-22(28)16-11-7-4-8-12-16)18(24)17(31-23(19)29-2)13-30-21(27)15-9-5-3-6-10-15/h3-12,17-20,23H,13H2,1-2H3,(H,25,26)/t17-,18-,19-,20+,23+/m1/s1
InChIKeyIKNLSIDYIIBHDD-PXUBBOAPSA-N
XLogP2.28
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate (CID 134933780) is [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate?
The InChIKey is IKNLSIDYIIBHDD-PXUBBOAPSA-N. The full InChI is InChI=1S/C23H24FNO7/c1-14(26)25-19-20(32-22(28)16-11-7-4-8-12-16)18(24)17(31-23(19)29-2)13-30-21(27)15-9-5-3-6-10-15/h3-12,17-20,23H,13H2,1-2H3,(H,25,26)/t17-,18-,19-,20+,23+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 445.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 134933780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).