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

C20H31NO11 — CID 23240052

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

methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 23240052) has the molecular formula C20H31NO11 and a molecular weight of 461.46 g/mol. Its IUPAC name is methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 23240052
• Molecular Formula: C20H31NO11
• Molecular Weight: 461.46 g/mol
• Exact Mass: 461.19
• IUPAC Name: methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(OC)C[C@@H](C)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C20H31NO11/c1-10-8-20(28-7,19(26)27-6)32-18(16(10)21-11(2)22)17(31-14(5)25)15(30-13(4)24)9-29-12(3)23/h10,15-18H,8-9H2,1-7H3,(H,21,22)/t10-,15-,16-,17-,18-,20+/m1/s1
• InChIKey: MDVQJXKBZRRPSH-WJOUBCLASA-N
• XLogP: -0.14
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.46
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 23240052) is methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

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

The InChIKey is MDVQJXKBZRRPSH-WJOUBCLASA-N. The full InChI is InChI=1S/C20H31NO11/c1-10-8-20(28-7,19(26)27-6)32-18(16(10)21-11(2)22)17(31-14(5)25)15(30-13(4)24)9-29-12(3)23/h10,15-18H,8-9H2,1-7H3,(H,21,22)/t10-,15-,16-,17-,18-,20+/m1/s1.

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

methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 461.46 g/mol, XLogP of -0.14, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 23240052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).