[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate

C21H19FO6S — CID 10993461

IUPAC[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate
SMILESCC(=O)OC1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C21H19FO6S/c1-13(23)27-21-17(22)18(28-20(25)15-10-6-3-7-11-15)16(29-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21H,12H2,1H3/t16-,17+,18-,21?/m1/s1
InChIKeyWYFMDDBOIFXJRT-JAQBAERBSA-N
MW418.44 g/mol
LogP3.41
Rot. Bonds6

About [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate

[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate (PubChem CID 10993461) has the molecular formula C21H19FO6S and a molecular weight of 418.44 g/mol. Its IUPAC name is [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate
PubChem CID10993461
Molecular FormulaC21H19FO6S
Molecular Weight418.44 g/mol
Exact Mass418.09
IUPAC Name[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate
SMILESCC(=O)OC1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C21H19FO6S/c1-13(23)27-21-17(22)18(28-20(25)15-10-6-3-7-11-15)16(29-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21H,12H2,1H3/t16-,17+,18-,21?/m1/s1
InChIKeyWYFMDDBOIFXJRT-JAQBAERBSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate (CID 10993461) is [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate is CC(=O)OC1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate?
The InChIKey is WYFMDDBOIFXJRT-JAQBAERBSA-N. The full InChI is InChI=1S/C21H19FO6S/c1-13(23)27-21-17(22)18(28-20(25)15-10-6-3-7-11-15)16(29-21)12-26-19(24)14-8-4-2-5-9-14/h2-11,16-18,21H,12H2,1H3/t16-,17+,18-,21?/m1/s1.
What are the key properties of [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate?
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate has a molecular weight of 418.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorothiolan-2-yl]methyl benzoate is sourced from PubChem (CID 10993461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).