[(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C23H25F3O4 — CID 102322010

IUPAC[(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C/C=C/[C@H]1OC[C@@H](/C=C/C=C/C)[C@@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H25F3O4/c1-4-6-9-12-17-16-29-19(15-7-5-2)20(17)30-21(27)22(28-3,23(24,25)26)18-13-10-8-11-14-18/h4-15,17,19-20H,2,16H2,1,3H3/b6-4+,12-9+,15-7+/t17-,19-,20+,22+/m1/s1
InChIKeyILHSDOYKKMRIIN-YJFCLALLSA-N
MW422.44 g/mol
LogP4.89
Rot. Bonds8

About [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 102322010) has the molecular formula C23H25F3O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID102322010
Molecular FormulaC23H25F3O4
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name[(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C/C=C/[C@H]1OC[C@@H](/C=C/C=C/C)[C@@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H25F3O4/c1-4-6-9-12-17-16-29-19(15-7-5-2)20(17)30-21(27)22(28-3,23(24,25)26)18-13-10-8-11-14-18/h4-15,17,19-20H,2,16H2,1,3H3/b6-4+,12-9+,15-7+/t17-,19-,20+,22+/m1/s1
InChIKeyILHSDOYKKMRIIN-YJFCLALLSA-N
XLogP4.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 102322010) is [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C/C=C/[C@H]1OC[C@@H](/C=C/C=C/C)[C@@H]1OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ILHSDOYKKMRIIN-YJFCLALLSA-N. The full InChI is InChI=1S/C23H25F3O4/c1-4-6-9-12-17-16-29-19(15-7-5-2)20(17)30-21(27)22(28-3,23(24,25)26)18-13-10-8-11-14-18/h4-15,17,19-20H,2,16H2,1,3H3/b6-4+,12-9+,15-7+/t17-,19-,20+,22+/m1/s1.
What are the key properties of [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 422.44 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 102322010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).