[(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate

C22H26N2O10 — CID 51508100

About [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate (PubChem CID 51508100) has the molecular formula C22H26N2O10 and a molecular weight of 478.45 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate
• PubChem CID: 51508100
• Molecular Formula: C22H26N2O10
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.16
• IUPAC Name: [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1n1c(=O)oc2ccc(C)cc21
• InChI: InChI=1S/C22H26N2O10/c1-10-6-7-16-15(8-10)24(22(29)34-16)21-18(23-11(2)25)20(32-14(5)28)19(31-13(4)27)17(33-21)9-30-12(3)26/h6-8,17-21H,9H2,1-5H3,(H,23,25)/t17-,18-,19+,20-,21-/m0/s1
• InChIKey: ADPGYBYHERESMD-WHZJULEDSA-N
• XLogP: 0.73
• TPSA: 152.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate (CID 51508100) is [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1n1c(=O)oc2ccc(C)cc21.

What is the InChIKey of [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate?

The InChIKey is ADPGYBYHERESMD-WHZJULEDSA-N. The full InChI is InChI=1S/C22H26N2O10/c1-10-6-7-16-15(8-10)24(22(29)34-16)21-18(23-11(2)25)20(32-14(5)28)19(31-13(4)27)17(33-21)9-30-12(3)26/h6-8,17-21H,9H2,1-5H3,(H,23,25)/t17-,18-,19+,20-,21-/m0/s1.

What are the key properties of [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate?

[(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 478.45 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 51508100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).