[(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate

C32H38F2N2O6 — CID 59227149

IUPAC[(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](O/C(=N/C2CCCCC2)NC2CCCCC2)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38F2N2O6/c33-32(34)27(41-29(38)23-15-7-2-8-16-23)26(21-39-28(37)22-13-5-1-6-14-22)40-30(32)42-31(35-24-17-9-3-10-18-24)36-25-19-11-4-12-20-25/h1-2,5-8,13-16,24-27,30H,3-4,9-12,17-21H2,(H,35,36)/t26-,27+,30-/m1/s1
InChIKeyVGBZCQXFMVMTQM-HRHHFINDSA-N
MW584.66 g/mol
LogP6.06
Rot. Bonds8

About [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate (PubChem CID 59227149) has the molecular formula C32H38F2N2O6 and a molecular weight of 584.66 g/mol. Its IUPAC name is [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
PubChem CID59227149
Molecular FormulaC32H38F2N2O6
Molecular Weight584.66 g/mol
Exact Mass584.27
IUPAC Name[(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](O/C(=N/C2CCCCC2)NC2CCCCC2)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H38F2N2O6/c33-32(34)27(41-29(38)23-15-7-2-8-16-23)26(21-39-28(37)22-13-5-1-6-14-22)40-30(32)42-31(35-24-17-9-3-10-18-24)36-25-19-11-4-12-20-25/h1-2,5-8,13-16,24-27,30H,3-4,9-12,17-21H2,(H,35,36)/t26-,27+,30-/m1/s1
InChIKeyVGBZCQXFMVMTQM-HRHHFINDSA-N
XLogP6.06
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 59227148
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
CID 87549736
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 87481200
[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate
CID 10897557
[(2R,3R,6S)-3-benzoyloxy-4,4-difluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 11729190
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3R,5S)-2-(benzoyloxymethyl)-5-diphenoxyphosphoryloxy-4,4-difluorooxolan-3-yl] 4-phenylbenzoate
CID 46873683

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate (CID 59227149) is [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](O/C(=N/C2CCCCC2)NC2CCCCC2)C(F)(F)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The InChIKey is VGBZCQXFMVMTQM-HRHHFINDSA-N. The full InChI is InChI=1S/C32H38F2N2O6/c33-32(34)27(41-29(38)23-15-7-2-8-16-23)26(21-39-28(37)22-13-5-1-6-14-22)40-30(32)42-31(35-24-17-9-3-10-18-24)36-25-19-11-4-12-20-25/h1-2,5-8,13-16,24-27,30H,3-4,9-12,17-21H2,(H,35,36)/t26-,27+,30-/m1/s1.
What are the key properties of [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate has a molecular weight of 584.66 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59227149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).