[(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C15H20F3NO4 — CID 10337017

IUPAC[(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESC=C/C=C/C[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C15H20F3NO4/c1-4-5-6-7-11-8-12(19-14(21)15(16,17)18)13(9(2)22-11)23-10(3)20/h4-6,9,11-13H,1,7-8H2,2-3H3,(H,19,21)/b6-5+/t9-,11-,12-,13+/m0/s1
InChIKeyJEDDNANHMQMZSV-ZCPOYEJXSA-N
MW335.32 g/mol
LogP2.27
Rot. Bonds5

About [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 10337017) has the molecular formula C15H20F3NO4 and a molecular weight of 335.32 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID10337017
Molecular FormulaC15H20F3NO4
Molecular Weight335.32 g/mol
Exact Mass335.13
IUPAC Name[(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESC=C/C=C/C[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C15H20F3NO4/c1-4-5-6-7-11-8-12(19-14(21)15(16,17)18)13(9(2)22-11)23-10(3)20/h4-6,9,11-13H,1,7-8H2,2-3H3,(H,19,21)/b6-5+/t9-,11-,12-,13+/m0/s1
InChIKeyJEDDNANHMQMZSV-ZCPOYEJXSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 10448151
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
2,2,2-trifluoro-N-[(2R,3R,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide
CID 88671424
[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 102013077
[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88671305
[(2S,3S,4S,6S)-6-[(5,12-dihydroxy-6,11-dioxo-1,4-dihydrotetracen-2-yl)methyl]-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 88671130
[(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
CID 97302312
[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 4119878
N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide
CID 162576238
[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000497
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 124724036

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 10337017) is [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is C=C/C=C/C[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C)O1.
What is the InChIKey of [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is JEDDNANHMQMZSV-ZCPOYEJXSA-N. The full InChI is InChI=1S/C15H20F3NO4/c1-4-5-6-7-11-8-12(19-14(21)15(16,17)18)13(9(2)22-11)23-10(3)20/h4-6,9,11-13H,1,7-8H2,2-3H3,(H,19,21)/b6-5+/t9-,11-,12-,13+/m0/s1.
What are the key properties of [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 335.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 10337017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).