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

C36H31NO10 — CID 102290990

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

[(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 102290990) has the molecular formula C36H31NO10 and a molecular weight of 637.64 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 102290990
• Molecular Formula: C36H31NO10
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.19
• IUPAC Name: [(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)N[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C36H31NO10/c1-23(38)37-32-31(47-36(42)27-20-12-5-13-21-27)30(46-35(41)26-18-10-4-11-19-26)29(45-34(40)25-16-8-3-9-17-25)28(44-32)22-43-33(39)24-14-6-2-7-15-24/h2-21,28-32H,22H2,1H3,(H,37,38)/t28-,29-,30+,31+,32-/m1/s1
• InChIKey: JVNZTVWEJBGKQD-DSSMMGBBSA-N
• XLogP: 4.38
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	4.38
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,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 102290990) is [(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

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

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

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

The InChIKey is JVNZTVWEJBGKQD-DSSMMGBBSA-N. The full InChI is InChI=1S/C36H31NO10/c1-23(38)37-32-31(47-36(42)27-20-12-5-13-21-27)30(46-35(41)26-18-10-4-11-19-26)29(45-34(40)25-16-8-3-9-17-25)28(44-32)22-43-33(39)24-14-6-2-7-15-24/h2-21,28-32H,22H2,1H3,(H,37,38)/t28-,29-,30+,31+,32-/m1/s1.

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

[(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 637.64 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 102290990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).