methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate

C22H24F7NO12 — CID 102048336

About methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate

methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate (PubChem CID 102048336) has the molecular formula C22H24F7NO12 and a molecular weight of 627.42 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate
• PubChem CID: 102048336
• Molecular Formula: C22H24F7NO12
• Molecular Weight: 627.42 g/mol
• Exact Mass: 627.12
• IUPAC Name: methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate
• SMILES: COC(=O)C1=C[C@H](OC(C)=O)[C@](N)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C22H24F7NO12/c1-8(31)38-7-13(39-9(2)32)15(41-11(4)34)16-19(30,18(36)20(23,24)21(25,26)22(27,28)29)14(40-10(3)33)6-12(42-16)17(35)37-5/h6,13-16H,7,30H2,1-5H3/t13-,14+,15-,16+,19-/m1/s1
• InChIKey: YVIBGAKKOICDKF-NTODXPRQSA-N
• XLogP: 0.90
• TPSA: 183.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.42
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate (CID 102048336) is methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@](N)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate?

The InChIKey is YVIBGAKKOICDKF-NTODXPRQSA-N. The full InChI is InChI=1S/C22H24F7NO12/c1-8(31)38-7-13(39-9(2)32)15(41-11(4)34)16-19(30,18(36)20(23,24)21(25,26)22(27,28)29)14(40-10(3)33)6-12(42-16)17(35)37-5/h6,13-16H,7,30H2,1-5H3/t13-,14+,15-,16+,19-/m1/s1.

What are the key properties of methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate?

methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate has a molecular weight of 627.42 g/mol, XLogP of 0.90, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-4-acetyloxy-3-amino-3-(2,2,3,3,4,4,4-heptafluorobutanoyl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,4-dihydropyran-6-carboxylate is sourced from PubChem (CID 102048336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).