[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate

C37H29N3O11 — CID 102250450

About [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate (PubChem CID 102250450) has the molecular formula C37H29N3O11 and a molecular weight of 691.65 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate
• PubChem CID: 102250450
• Molecular Formula: C37H29N3O11
• Molecular Weight: 691.65 g/mol
• Exact Mass: 691.18
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H29N3O11/c41-33(24-13-5-1-6-14-24)47-23-28-29(49-34(42)25-15-7-2-8-16-25)30(50-35(43)26-17-9-3-10-18-26)31(51-36(44)27-19-11-4-12-20-27)32(48-28)39-22-21-38-37(39)40(45)46/h1-22,28-32H,23H2/t28-,29+,30+,31-,32+/m1/s1
• InChIKey: HEMRKVSWSQDNNY-MQSWGENCSA-N
• XLogP: 5.22
• TPSA: 175.39 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate (CID 102250450) is [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](n2ccnc2[N+](=O)[O-])[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-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate?

The InChIKey is HEMRKVSWSQDNNY-MQSWGENCSA-N. The full InChI is InChI=1S/C37H29N3O11/c41-33(24-13-5-1-6-14-24)47-23-28-29(49-34(42)25-15-7-2-8-16-25)30(50-35(43)26-17-9-3-10-18-26)31(51-36(44)27-19-11-4-12-20-27)32(48-28)39-22-21-38-37(39)40(45)46/h1-22,28-32H,23H2/t28-,29+,30+,31-,32+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate has a molecular weight of 691.65 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 102250450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).