2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide

C13H18F3NO3 — CID 88671422

IUPAC2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide
SMILESC=C/C=C/C[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
InChIInChI=1S/C13H18F3NO3/c1-3-4-5-6-9-7-10(11(18)8(2)20-9)17-12(19)13(14,15)16/h3-5,8-11,18H,1,6-7H2,2H3,(H,17,19)/b5-4+/t8-,9-,10-,11+/m0/s1
InChIKeyUGXHYNNAUDSALK-LYOZZVMASA-N
MW293.29 g/mol
LogP1.70
Rot. Bonds4

About 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide

2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide (PubChem CID 88671422) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide
PubChem CID88671422
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide
SMILESC=C/C=C/C[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
InChIInChI=1S/C13H18F3NO3/c1-3-4-5-6-9-7-10(11(18)8(2)20-9)17-12(19)13(14,15)16/h3-5,8-11,18H,1,6-7H2,2H3,(H,17,19)/b5-4+/t8-,9-,10-,11+/m0/s1
InChIKeyUGXHYNNAUDSALK-LYOZZVMASA-N
XLogP1.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide (CID 88671422) is 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide is C=C/C=C/C[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide?
The InChIKey is UGXHYNNAUDSALK-LYOZZVMASA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-3-4-5-6-9-7-10(11(18)8(2)20-9)17-12(19)13(14,15)16/h3-5,8-11,18H,1,6-7H2,2H3,(H,17,19)/b5-4+/t8-,9-,10-,11+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide?
2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide has a molecular weight of 293.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide is sourced from PubChem (CID 88671422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).