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

C42H32N2O10 — CID 2728910

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

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate (PubChem CID 2728910) has the molecular formula C42H32N2O10 and a molecular weight of 724.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-phenyl-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-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate
• PubChem CID: 2728910
• Molecular Formula: C42H32N2O10
• Molecular Weight: 724.72 g/mol
• Exact Mass: 724.21
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](c2nnc(-c3ccccc3)o2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H32N2O10/c45-39(28-18-8-2-9-19-28)49-26-32-33(51-40(46)29-20-10-3-11-21-29)34(52-41(47)30-22-12-4-13-23-30)35(53-42(48)31-24-14-5-15-25-31)36(50-32)38-44-43-37(54-38)27-16-6-1-7-17-27/h1-25,32-36H,26H2/t32-,33+,34+,35-,36-/m1/s1
• InChIKey: YDWIHUDWSWFJEU-FGZSBDNFSA-N
• XLogP: 6.71
• TPSA: 153.35 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.72
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-phenyl-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-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate (CID 2728910) is [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-phenyl-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-phenyl-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-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](c2nnc(-c3ccccc3)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-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate?

The InChIKey is YDWIHUDWSWFJEU-FGZSBDNFSA-N. The full InChI is InChI=1S/C42H32N2O10/c45-39(28-18-8-2-9-19-28)49-26-32-33(51-40(46)29-20-10-3-11-21-29)34(52-41(47)30-22-12-4-13-23-30)35(53-42(48)31-24-14-5-15-25-31)36(50-32)38-44-43-37(54-38)27-16-6-1-7-17-27/h1-25,32-36H,26H2/t32-,33+,34+,35-,36-/m1/s1.

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

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate has a molecular weight of 724.72 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(5-phenyl-1,3,4-oxadiazol-2-yl)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 2728910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).