prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C22H30FNO12 — CID 134936576

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

prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 134936576) has the molecular formula C22H30FNO12 and a molecular weight of 519.48 g/mol. Its IUPAC name is prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 134936576
• Molecular Formula: C22H30FNO12
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.18
• IUPAC Name: prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: C=CCOC(=O)[C@@]1(F)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C22H30FNO12/c1-7-8-31-21(30)22(23)9-16(33-13(4)27)18(24-11(2)25)20(36-22)19(35-15(6)29)17(34-14(5)28)10-32-12(3)26/h7,16-20H,1,8-10H2,2-6H3,(H,24,25)/t16-,17+,18+,19+,20+,22+/m0/s1
• InChIKey: KWVQXZVFGDOBNV-ZJGVECAJSA-N
• XLogP: 0.03
• TPSA: 169.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 134936576) is prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

The canonical SMILES for prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is C=CCOC(=O)[C@@]1(F)C[C@H](OC(C)=O)[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 prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is KWVQXZVFGDOBNV-ZJGVECAJSA-N. The full InChI is InChI=1S/C22H30FNO12/c1-7-8-31-21(30)22(23)9-16(33-13(4)27)18(24-11(2)25)20(36-22)19(35-15(6)29)17(34-14(5)28)10-32-12(3)26/h7,16-20H,1,8-10H2,2-6H3,(H,24,25)/t16-,17+,18+,19+,20+,22+/m0/s1.

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

prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 519.48 g/mol, XLogP of 0.03, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 134936576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).