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

C20H18FNO5S — CID 101345967

IUPAC[(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate
SMILESNC(=S)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H18FNO5S/c21-15-14(11-25-19(23)12-7-3-1-4-8-12)26-17(18(22)28)16(15)27-20(24)13-9-5-2-6-10-13/h1-10,14-17H,11H2,(H2,22,28)/t14-,15+,16-,17-/m1/s1
InChIKeyFBTQKFOWLOBCPU-YYIAUSFCSA-N
MW403.43 g/mol
LogP2.46
Rot. Bonds6

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

[(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate (PubChem CID 101345967) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate
PubChem CID101345967
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name[(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate
SMILESNC(=S)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H18FNO5S/c21-15-14(11-25-19(23)12-7-3-1-4-8-12)26-17(18(22)28)16(15)27-20(24)13-9-5-2-6-10-13/h1-10,14-17H,11H2,(H2,22,28)/t14-,15+,16-,17-/m1/s1
InChIKeyFBTQKFOWLOBCPU-YYIAUSFCSA-N
XLogP2.46
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3,4-dibenzoyloxy-5-carbamothioyloxolan-2-yl]methyl benzoate
CID 169448687
[(2R,3R,4S)-4-benzoyloxy-3-fluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 126567775
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
[(2R,3R,4R,5S,6R)-4,5-dibenzoyloxy-3-fluoro-6-methyloxan-2-yl]methyl benzoate
CID 163770416
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134934815
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 68648134
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320
[(2R,3S,4S,5R,6S)-3,4-dibenzoyloxy-5-bromo-6-fluorooxan-2-yl]methyl benzoate
CID 101034409

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate (CID 101345967) is [(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate is NC(=S)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](F)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is FBTQKFOWLOBCPU-YYIAUSFCSA-N. The full InChI is InChI=1S/C20H18FNO5S/c21-15-14(11-25-19(23)12-7-3-1-4-8-12)26-17(18(22)28)16(15)27-20(24)13-9-5-2-6-10-13/h1-10,14-17H,11H2,(H2,22,28)/t14-,15+,16-,17-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate?
[(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 403.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-benzoyloxy-5-carbamothioyl-3-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 101345967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).