[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate

C21H25NO11 — CID 162892391

About [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate (PubChem CID 162892391) has the molecular formula C21H25NO11 and a molecular weight of 467.43 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
• PubChem CID: 162892391
• Molecular Formula: C21H25NO11
• Molecular Weight: 467.43 g/mol
• Exact Mass: 467.14
• IUPAC Name: [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H25NO11/c1-10(23)28-9-16-17(29-11(2)24)18(30-12(3)25)19(31-13(4)26)21(33-16)32-15-8-6-5-7-14(15)20(22)27/h5-8,16-19,21H,9H2,1-4H3,(H2,22,27)/t16-,17+,18-,19+,21+/m0/s1
• InChIKey: UUFPXZXXGUXZNE-NJYSJTHYSA-N
• XLogP: 0.25
• TPSA: 166.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.43
LogP ≤ 5	0.25
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,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate (CID 162892391) is [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2C(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate?

The InChIKey is UUFPXZXXGUXZNE-NJYSJTHYSA-N. The full InChI is InChI=1S/C21H25NO11/c1-10(23)28-9-16-17(29-11(2)24)18(30-12(3)25)19(31-13(4)26)21(33-16)32-15-8-6-5-7-14(15)20(22)27/h5-8,16-19,21H,9H2,1-4H3,(H2,22,27)/t16-,17+,18-,19+,21+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 467.43 g/mol, XLogP of 0.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 162892391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).