methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate

C20H26F3NO13 — CID 10745135

About methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate (PubChem CID 10745135) has the molecular formula C20H26F3NO13 and a molecular weight of 545.42 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate
• PubChem CID: 10745135
• Molecular Formula: C20H26F3NO13
• Molecular Weight: 545.42 g/mol
• Exact Mass: 545.14
• IUPAC Name: methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(O)C[C@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C20H26F3NO13/c1-8(25)33-7-13(35-10(3)27)15(36-11(4)28)16-14(24-17(29)20(21,22)23)12(34-9(2)26)6-19(31,37-16)18(30)32-5/h12-16,31H,6-7H2,1-5H3,(H,24,29)/t12-,13+,14+,15+,16+,19-/m0/s1
• InChIKey: IBFRNUSPWKNVRR-RDWMDRTOSA-N
• XLogP: -0.96
• TPSA: 190.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate (CID 10745135) is methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate is COC(=O)[C@]1(O)C[C@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate?

The InChIKey is IBFRNUSPWKNVRR-RDWMDRTOSA-N. The full InChI is InChI=1S/C20H26F3NO13/c1-8(25)33-7-13(35-10(3)27)15(36-11(4)28)16-14(24-17(29)20(21,22)23)12(34-9(2)26)6-19(31,37-16)18(30)32-5/h12-16,31H,6-7H2,1-5H3,(H,24,29)/t12-,13+,14+,15+,16+,19-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate has a molecular weight of 545.42 g/mol, XLogP of -0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate is sourced from PubChem (CID 10745135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).