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

C20H32ClNO11 — CID 124771406

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

[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 124771406) has the molecular formula C20H32ClNO11 and a molecular weight of 497.93 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 124771406
• Molecular Formula: C20H32ClNO11
• Molecular Weight: 497.93 g/mol
• Exact Mass: 497.17
• IUPAC Name: [(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@H](OCCOCCOCCCl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C20H32ClNO11/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,5-11H2,1-4H3,(H,22,23)/t16-,17+,18+,19+,20-/m1/s1
• InChIKey: NXJBXBBAOWTFEK-JAZQRGJZSA-N
• XLogP: -0.07
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.93
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 124771406) is [(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is NXJBXBBAOWTFEK-JAZQRGJZSA-N. The full InChI is InChI=1S/C20H32ClNO11/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,5-11H2,1-4H3,(H,22,23)/t16-,17+,18+,19+,20-/m1/s1.

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

[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 497.93 g/mol, XLogP of -0.07, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124771406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).