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

C41H31N3O10 — CID 176753123

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

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate (PubChem CID 176753123) has the molecular formula C41H31N3O10 and a molecular weight of 725.71 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate
• PubChem CID: 176753123
• Molecular Formula: C41H31N3O10
• Molecular Weight: 725.71 g/mol
• Exact Mass: 725.20
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](c2nnc(-c3ccccn3)o2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H31N3O10/c45-38(26-15-5-1-6-16-26)49-25-31-32(51-39(46)27-17-7-2-8-18-27)33(52-40(47)28-19-9-3-10-20-28)34(53-41(48)29-21-11-4-12-22-29)35(50-31)37-44-43-36(54-37)30-23-13-14-24-42-30/h1-24,31-35H,25H2/t31-,32+,33+,34-,35-/m1/s1
• InChIKey: KRYGZKKOBSQXCX-NDFHSCBSSA-N
• XLogP: 6.11
• TPSA: 166.24 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate (CID 176753123) is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](c2nnc(-c3ccccn3)o2)[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,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate?

The InChIKey is KRYGZKKOBSQXCX-NDFHSCBSSA-N. The full InChI is InChI=1S/C41H31N3O10/c45-38(26-15-5-1-6-16-26)49-25-31-32(51-39(46)27-17-7-2-8-18-27)33(52-40(47)28-19-9-3-10-20-28)34(53-41(48)29-21-11-4-12-22-29)35(50-31)37-44-43-36(54-37)30-23-13-14-24-42-30/h1-24,31-35H,25H2/t31-,32+,33+,34-,35-/m1/s1.

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

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate has a molecular weight of 725.71 g/mol, XLogP of 6.11, 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,6R)-3,4,5-tribenzoyloxy-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 176753123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).