methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C22H34N2O12 — CID 102076785

About methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 102076785) has the molecular formula C22H34N2O12 and a molecular weight of 518.52 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 102076785
• Molecular Formula: C22H34N2O12
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.21
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(O)C[C@H](N2CCOCC2)[C@@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C22H34N2O12/c1-12(25)23-18-16(24-6-8-32-9-7-24)10-22(30,21(29)31-5)36-20(18)19(35-15(4)28)17(34-14(3)27)11-33-13(2)26/h16-20,30H,6-11H2,1-5H3,(H,23,25)/t16-,17+,18+,19-,20+,22-/m0/s1
• InChIKey: AMIOUHZHGIQJLJ-DAKQKNLNSA-N
• XLogP: -1.73
• TPSA: 176.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	-1.73
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)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 102076785) is methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(O)C[C@H](N2CCOCC2)[C@@H](NC(C)=O)[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)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is AMIOUHZHGIQJLJ-DAKQKNLNSA-N. The full InChI is InChI=1S/C22H34N2O12/c1-12(25)23-18-16(24-6-8-32-9-7-24)10-22(30,21(29)31-5)36-20(18)19(35-15(4)28)17(34-14(3)27)11-33-13(2)26/h16-20,30H,6-11H2,1-5H3,(H,23,25)/t16-,17+,18+,19-,20+,22-/m0/s1.

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

methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 518.52 g/mol, XLogP of -1.73, 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)-5-acetamido-2-hydroxy-4-morpholin-4-yl-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 102076785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).