[(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate

C26H21FO7 — CID 123635569

IUPAC[(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(O)(C(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21FO7/c27-22-21(33-25(30)19-14-8-3-9-15-19)20(16-32-24(29)18-12-6-2-7-13-18)34-26(22,31)23(28)17-10-4-1-5-11-17/h1-15,20-22,31H,16H2/t20-,21-,22+,26?/m1/s1
InChIKeyJKTNUBAJTYAWKI-QFDPPKTOSA-N
MW464.45 g/mol
LogP3.38
Rot. Bonds7

About [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate

[(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 123635569) has the molecular formula C26H21FO7 and a molecular weight of 464.45 g/mol. Its IUPAC name is [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID123635569
Molecular FormulaC26H21FO7
Molecular Weight464.45 g/mol
Exact Mass464.13
IUPAC Name[(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC(O)(C(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21FO7/c27-22-21(33-25(30)19-14-8-3-9-15-19)20(16-32-24(29)18-12-6-2-7-13-18)34-26(22,31)23(28)17-10-4-1-5-11-17/h1-15,20-22,31H,16H2/t20-,21-,22+,26?/m1/s1
InChIKeyJKTNUBAJTYAWKI-QFDPPKTOSA-N
XLogP3.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate (CID 123635569) is [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1OC(O)(C(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is JKTNUBAJTYAWKI-QFDPPKTOSA-N. The full InChI is InChI=1S/C26H21FO7/c27-22-21(33-25(30)19-14-8-3-9-15-19)20(16-32-24(29)18-12-6-2-7-13-18)34-26(22,31)23(28)17-10-4-1-5-11-17/h1-15,20-22,31H,16H2/t20-,21-,22+,26?/m1/s1.
What are the key properties of [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 464.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-5-benzoyl-3-benzoyloxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 123635569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).