[(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate

C36H28Cl3NO10 — CID 101236756

About [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate

[(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate (PubChem CID 101236756) has the molecular formula C36H28Cl3NO10 and a molecular weight of 740.98 g/mol. Its IUPAC name is [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate.

Molecular Properties

• Compound Name: [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate
• PubChem CID: 101236756
• Molecular Formula: C36H28Cl3NO10
• Molecular Weight: 740.98 g/mol
• Exact Mass: 739.08
• IUPAC Name: [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate
• SMILES: [H]/N=C(/O[C@@H]1O[C@@H]([C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C36H28Cl3NO10/c37-36(38,39)35(40)50-34-29(48-33(44)25-19-11-4-12-20-25)28(47-32(43)24-17-9-3-10-18-24)27(49-34)26(46-31(42)23-15-7-2-8-16-23)21-45-30(41)22-13-5-1-6-14-22/h1-20,26-29,34,40H,21H2/b40-35+/t26-,27-,28-,29+,34-/m0/s1
• InChIKey: VDEJMCCMUXHBRI-OIDBAVNJSA-N
• XLogP: 6.61
• TPSA: 147.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.98
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate?

The IUPAC name of [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate (CID 101236756) is [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate.

What is the SMILES notation for [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate?

The canonical SMILES for [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate is [H]/N=C(/O[C@@H]1O[C@@H]([C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate?

The InChIKey is VDEJMCCMUXHBRI-OIDBAVNJSA-N. The full InChI is InChI=1S/C36H28Cl3NO10/c37-36(38,39)35(40)50-34-29(48-33(44)25-19-11-4-12-20-25)28(47-32(43)24-17-9-3-10-18-24)27(49-34)26(46-31(42)23-15-7-2-8-16-23)21-45-30(41)22-13-5-1-6-14-22/h1-20,26-29,34,40H,21H2/b40-35+/t26-,27-,28-,29+,34-/m0/s1.

What are the key properties of [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate?

[(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate has a molecular weight of 740.98 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate is sourced from PubChem (CID 101236756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).