[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate

C31H27F3N2O8 — CID 22796942

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 22796942) has the molecular formula C31H27F3N2O8 and a molecular weight of 612.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 22796942
• Molecular Formula: C31H27F3N2O8
• Molecular Weight: 612.56 g/mol
• Exact Mass: 612.17
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](N2CC(C(F)(F)F)CNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H27F3N2O8/c32-31(33,34)22-16-35-30(40)36(17-22)26-25(44-29(39)21-14-8-3-9-15-21)24(43-28(38)20-12-6-2-7-13-20)23(42-26)18-41-27(37)19-10-4-1-5-11-19/h1-15,22-26H,16-18H2,(H,35,40)/t22?,23-,24-,25-,26-/m1/s1
• InChIKey: RARAJYLHIOTFLR-AEFITHRKSA-N
• XLogP: 4.22
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate (CID 22796942) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](N2CC(C(F)(F)F)CNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is RARAJYLHIOTFLR-AEFITHRKSA-N. The full InChI is InChI=1S/C31H27F3N2O8/c32-31(33,34)22-16-35-30(40)36(17-22)26-25(44-29(39)21-14-8-3-9-15-21)24(43-28(38)20-12-6-2-7-13-20)23(42-26)18-41-27(37)19-10-4-1-5-11-19/h1-15,22-26H,16-18H2,(H,35,40)/t22?,23-,24-,25-,26-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 612.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[2-oxo-5-(trifluoromethyl)-1,3-diazinan-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 22796942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).