(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one

C₁₉H₁₈F₇NO₄ — CID 102223810

About (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 102223810) has the molecular formula C₁₉H₁₈F₇NO₄ and a molecular weight of 457.34 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 102223810
• Molecular Formula: C₁₉H₁₈F₇NO₄
• Molecular Weight: 457.34 g/mol
• Exact Mass: 457.11
• IUPAC Name: (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one
• SMILES: C=C[C@@H](O)[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C19H18F7NO4/c1-2-14(28)13(9-17(20,21)18(22,23)19(24,25)26)15(29)27-12(10-31-16(27)30)8-11-6-4-3-5-7-11/h2-7,12-14,28H,1,8-10H2/t12-,13-,14+/m0/s1
• InChIKey: LLYLRHRPGFSJCI-MELADBBJSA-N
• XLogP: 3.96
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.34
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one (CID 102223810) is (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one is C=C[C@@H](O)[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.

What is the InChIKey of (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one?

The InChIKey is LLYLRHRPGFSJCI-MELADBBJSA-N. The full InChI is InChI=1S/C19H18F7NO4/c1-2-14(28)13(9-17(20,21)18(22,23)19(24,25)26)15(29)27-12(10-31-16(27)30)8-11-6-4-3-5-7-11/h2-7,12-14,28H,1,8-10H2/t12-,13-,14+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 457.34 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S)-4,4,5,5,6,6,6-heptafluoro-2-[(1R)-1-hydroxyprop-2-enyl]hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102223810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102223810 — identifiers, structure, computed properties (public domain)

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