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

C20H19FO5S — CID 15450637

IUPAC[(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate
SMILESCO[C@H]1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C20H19FO5S/c1-24-20-16(21)17(26-19(23)14-10-6-3-7-11-14)15(27-20)12-25-18(22)13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3/t15-,16+,17-,20+/m1/s1
InChIKeyWUBPGNSEZZQBOT-YZLZLFLDSA-N
MW390.43 g/mol
LogP3.49
Rot. Bonds6

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

[(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate (PubChem CID 15450637) has the molecular formula C20H19FO5S and a molecular weight of 390.43 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate
PubChem CID15450637
Molecular FormulaC20H19FO5S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Name[(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate
SMILESCO[C@H]1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C20H19FO5S/c1-24-20-16(21)17(26-19(23)14-10-6-3-7-11-14)15(27-20)12-25-18(22)13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3/t15-,16+,17-,20+/m1/s1
InChIKeyWUBPGNSEZZQBOT-YZLZLFLDSA-N
XLogP3.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate (CID 15450637) is [(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate is CO[C@H]1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate?
The InChIKey is WUBPGNSEZZQBOT-YZLZLFLDSA-N. The full InChI is InChI=1S/C20H19FO5S/c1-24-20-16(21)17(26-19(23)14-10-6-3-7-11-14)15(27-20)12-25-18(22)13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3/t15-,16+,17-,20+/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate?
[(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate has a molecular weight of 390.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-3-benzoyloxy-4-fluoro-5-methoxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 15450637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).