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

C30H25N3O11 — CID 15858690

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 15858690) has the molecular formula C30H25N3O11 and a molecular weight of 603.54 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 15858690
• Molecular Formula: C30H25N3O11
• Molecular Weight: 603.54 g/mol
• Exact Mass: 603.15
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](N2CC([N+](=O)[O-])C(=O)NC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H25N3O11/c34-25-21(33(39)40)16-32(30(38)31-25)26-24(44-29(37)20-14-8-3-9-15-20)23(43-28(36)19-12-6-2-7-13-19)22(42-26)17-41-27(35)18-10-4-1-5-11-18/h1-15,21-24,26H,16-17H2,(H,31,34,38)/t21?,22-,23-,24-,26-/m1/s1
• InChIKey: GWTPVORKQJOIJF-CFDAROBKSA-N
• XLogP: 2.22
• TPSA: 180.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	2.22
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate (CID 15858690) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](N2CC([N+](=O)[O-])C(=O)NC2=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-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is GWTPVORKQJOIJF-CFDAROBKSA-N. The full InChI is InChI=1S/C30H25N3O11/c34-25-21(33(39)40)16-32(30(38)31-25)26-24(44-29(37)20-14-8-3-9-15-20)23(43-28(36)19-12-6-2-7-13-19)22(42-26)17-41-27(35)18-10-4-1-5-11-18/h1-15,21-24,26H,16-17H2,(H,31,34,38)/t21?,22-,23-,24-,26-/m1/s1.

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 603.54 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-nitro-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 15858690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).