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

C22H30FNO14 — CID 155537325

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

methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 155537325) has the molecular formula C22H30FNO14 and a molecular weight of 551.47 g/mol. Its IUPAC name is methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 155537325
• Molecular Formula: C22H30FNO14
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.17
• IUPAC Name: methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)C1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1F
• InChI: InChI=1S/C22H30FNO14/c1-9(25)24-16-18(17(35-12(4)28)15(34-11(3)27)8-33-10(2)26)38-22(21(31)32-7,37-14(6)30)20(23)19(16)36-13(5)29/h15-20H,8H2,1-7H3,(H,24,25)/t15-,16+,17-,18-,19-,20-,22?/m1/s1
• InChIKey: COXHVKPJIOSDPS-QNLXJBRESA-N
• XLogP: -0.98
• TPSA: 196.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 155537325) is methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

The canonical SMILES for methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)C1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1F.

What is the InChIKey of methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is COXHVKPJIOSDPS-QNLXJBRESA-N. The full InChI is InChI=1S/C22H30FNO14/c1-9(25)24-16-18(17(35-12(4)28)15(34-11(3)27)8-33-10(2)26)38-22(21(31)32-7,37-14(6)30)20(23)19(16)36-13(5)29/h15-20H,8H2,1-7H3,(H,24,25)/t15-,16+,17-,18-,19-,20-,22?/m1/s1.

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

methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 551.47 g/mol, XLogP of -0.98, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 155537325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).