[(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate

C20H34N2O11 — CID 98106301

About [(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 98106301) has the molecular formula C20H34N2O11 and a molecular weight of 478.50 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 98106301
• Molecular Formula: C20H34N2O11
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.22
• IUPAC Name: [(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@H](OCCOCCOCCN)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H34N2O11/c1-12(23)22-17-19(32-15(4)26)18(31-14(3)25)16(11-30-13(2)24)33-20(17)29-10-9-28-8-7-27-6-5-21/h16-20H,5-11,21H2,1-4H3,(H,22,23)/t16-,17-,18-,19+,20+/m0/s1
• InChIKey: LRNPJVCNIUAKHF-WKWVNEEDSA-N
• XLogP: -1.35
• TPSA: 170.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 98106301) is [(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](OCCOCCOCCN)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is LRNPJVCNIUAKHF-WKWVNEEDSA-N. The full InChI is InChI=1S/C20H34N2O11/c1-12(23)22-17-19(32-15(4)26)18(31-14(3)25)16(11-30-13(2)24)33-20(17)29-10-9-28-8-7-27-6-5-21/h16-20H,5-11,21H2,1-4H3,(H,22,23)/t16-,17-,18-,19+,20+/m0/s1.

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

[(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 478.50 g/mol, XLogP of -1.35, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 98106301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).