[(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C41H33NO10 — CID 10349761

About [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 10349761) has the molecular formula C41H33NO10 and a molecular weight of 699.71 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 10349761
• Molecular Formula: C41H33NO10
• Molecular Weight: 699.71 g/mol
• Exact Mass: 699.21
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: O=C(N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H33NO10/c43-36(27-16-6-1-7-17-27)42-37-35(52-41(47)31-24-14-5-15-25-31)34(51-40(46)30-22-12-4-13-23-30)33(50-39(45)29-20-10-3-11-21-29)32(49-37)26-48-38(44)28-18-8-2-9-19-28/h1-25,32-35,37H,26H2,(H,42,43)/t32-,33-,34+,35-,37-/m1/s1
• InChIKey: JJSFHYAFSAPOMI-DUSCDBLMSA-N
• XLogP: 5.68
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.71
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 10349761) is [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is O=C(N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is JJSFHYAFSAPOMI-DUSCDBLMSA-N. The full InChI is InChI=1S/C41H33NO10/c43-36(27-16-6-1-7-17-27)42-37-35(52-41(47)31-24-14-5-15-25-31)34(51-40(46)30-22-12-4-13-23-30)33(50-39(45)29-20-10-3-11-21-29)32(49-37)26-48-38(44)28-18-8-2-9-19-28/h1-25,32-35,37H,26H2,(H,42,43)/t32-,33-,34+,35-,37-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 699.71 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10349761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).