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

C33H40F2N2O8S — CID 59227148

IUPAC[(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESCS(=O)(=O)N(/C(=N\C1CCCCC1)OC1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(F)F)C1CCCCC1
InChIInChI=1S/C33H40F2N2O8S/c1-46(40,41)37(26-20-12-5-13-21-26)32(36-25-18-10-4-11-19-25)45-31-33(34,35)28(44-30(39)24-16-8-3-9-17-24)27(43-31)22-42-29(38)23-14-6-2-7-15-23/h2-3,6-9,14-17,25-28,31H,4-5,10-13,18-22H2,1H3/b36-32+/t27-,28+,31?/m1/s1
InChIKeyRTWLZUIXCNOUHQ-HGSQWESXSA-N
MW662.75 g/mol
LogP5.73
Rot. Bonds9

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

[(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate (PubChem CID 59227148) has the molecular formula C33H40F2N2O8S and a molecular weight of 662.75 g/mol. Its IUPAC name is [(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
PubChem CID59227148
Molecular FormulaC33H40F2N2O8S
Molecular Weight662.75 g/mol
Exact Mass662.25
IUPAC Name[(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
SMILESCS(=O)(=O)N(/C(=N\C1CCCCC1)OC1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(F)F)C1CCCCC1
InChIInChI=1S/C33H40F2N2O8S/c1-46(40,41)37(26-20-12-5-13-21-26)32(36-25-18-10-4-11-19-25)45-31-33(34,35)28(44-30(39)24-16-8-3-9-17-24)27(43-31)22-42-29(38)23-14-6-2-7-15-23/h2-3,6-9,14-17,25-28,31H,4-5,10-13,18-22H2,1H3/b36-32+/t27-,28+,31?/m1/s1
InChIKeyRTWLZUIXCNOUHQ-HGSQWESXSA-N
XLogP5.73
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,3S,5R)-3-benzoyloxy-5-(N,N'-dicyclohexylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 59227149
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 87481200
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(4R,5R)-5-(benzoyloxymethyl)-3,3-difluoro-4-(4-phenylbenzoyl)oxyoxolan-2-yl]oxymethanesulfonic acid
CID 87549736
[(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,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R)-2-ethyl-4,4-difluoro-5-methylsulfonyloxyoxolan-3-yl] benzoate
CID 88552204
[(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,6S)-3-benzoyloxy-4,4-difluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 11729190

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate (CID 59227148) is [(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate is CS(=O)(=O)N(/C(=N\C1CCCCC1)OC1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1(F)F)C1CCCCC1.
What is the InChIKey of [(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate?
The InChIKey is RTWLZUIXCNOUHQ-HGSQWESXSA-N. The full InChI is InChI=1S/C33H40F2N2O8S/c1-46(40,41)37(26-20-12-5-13-21-26)32(36-25-18-10-4-11-19-25)45-31-33(34,35)28(44-30(39)24-16-8-3-9-17-24)27(43-31)22-42-29(38)23-14-6-2-7-15-23/h2-3,6-9,14-17,25-28,31H,4-5,10-13,18-22H2,1H3/b36-32+/t27-,28+,31?/m1/s1.
What are the key properties of [(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate?
[(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate has a molecular weight of 662.75 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-benzoyloxy-5-(N,N'-dicyclohexyl-N-methylsulfonylcarbamimidoyl)oxy-4,4-difluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59227148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).