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

C23H36N2O12 — CID 139091053

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

methyl (2S,4R,5S,6S)-5-acetamido-2-methoxy-4-morpholin-4-yl-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 139091053) has the molecular formula C23H36N2O12 and a molecular weight of 532.54 g/mol. Its IUPAC name is methyl (2S,4R,5S,6S)-5-acetamido-2-methoxy-4-morpholin-4-yl-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R,5S,6S)-5-acetamido-2-methoxy-4-morpholin-4-yl-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 139091053
• Molecular Formula: C23H36N2O12
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.23
• IUPAC Name: methyl (2S,4R,5S,6S)-5-acetamido-2-methoxy-4-morpholin-4-yl-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(OC)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/C23H36N2O12/c1-13(26)24-19-17(25-7-9-33-10-8-25)11-23(32-6,22(30)31-5)37-21(19)20(36-16(4)29)18(35-15(3)28)12-34-14(2)27/h17-21H,7-12H2,1-6H3,(H,24,26)/t17-,18+,19+,20+,21+,23+/m1/s1
• InChIKey: DQCCCNUGLGMKLY-JHLACRBESA-N
• XLogP: -1.08
• TPSA: 165.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	1
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,4R,5S,6S)-5-acetamido-2-methoxy-4-morpholin-4-yl-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4R,5S,6S)-5-acetamido-2-methoxy-4-morpholin-4-yl-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 139091053) is methyl (2S,4R,5S,6S)-5-acetamido-2-methoxy-4-morpholin-4-yl-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

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

The InChIKey is DQCCCNUGLGMKLY-JHLACRBESA-N. The full InChI is InChI=1S/C23H36N2O12/c1-13(26)24-19-17(25-7-9-33-10-8-25)11-23(32-6,22(30)31-5)37-21(19)20(36-16(4)29)18(35-15(3)28)12-34-14(2)27/h17-21H,7-12H2,1-6H3,(H,24,26)/t17-,18+,19+,20+,21+,23+/m1/s1.

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

methyl (2S,4R,5S,6S)-5-acetamido-2-methoxy-4-morpholin-4-yl-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 532.54 g/mol, XLogP of -1.08, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R,5S,6S)-5-acetamido-2-methoxy-4-morpholin-4-yl-6-[(1R,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 139091053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).