[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate

C42H32F3NO10 — CID 56647477

About [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate (PubChem CID 56647477) has the molecular formula C42H32F3NO10 and a molecular weight of 767.71 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 56647477
• Molecular Formula: C42H32F3NO10
• Molecular Weight: 767.71 g/mol
• Exact Mass: 767.20
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H32F3NO10/c43-42(44,45)41(46-31-24-14-5-15-25-31)56-40-35(55-39(50)30-22-12-4-13-23-30)34(54-38(49)29-20-10-3-11-21-29)33(53-37(48)28-18-8-2-9-19-28)32(52-40)26-51-36(47)27-16-6-1-7-17-27/h1-25,32-35,40H,26H2/b46-41+/t32-,33+,34+,35-,40+/m1/s1
• InChIKey: AMFLBZZPOOKETQ-RJYMLYPCSA-N
• XLogP: 7.55
• TPSA: 136.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.71
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate (CID 56647477) is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is AMFLBZZPOOKETQ-RJYMLYPCSA-N. The full InChI is InChI=1S/C42H32F3NO10/c43-42(44,45)41(46-31-24-14-5-15-25-31)56-40-35(55-39(50)30-22-12-4-13-23-30)34(54-38(49)29-20-10-3-11-21-29)33(53-37(48)28-18-8-2-9-19-28)32(52-40)26-51-36(47)27-16-6-1-7-17-27/h1-25,32-35,40H,26H2/b46-41+/t32-,33+,34+,35-,40+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 767.71 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 56647477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).