(2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane

C16H19FO3 — CID 139860405

IUPAC(2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane
SMILESC/C=C/C=C/CO[C@@H]1CO[C@@H](c2ccc(F)cc2)CO1
InChIInChI=1S/C16H19FO3/c1-2-3-4-5-10-18-16-12-19-15(11-20-16)13-6-8-14(17)9-7-13/h2-9,15-16H,10-12H2,1H3/b3-2+,5-4+/t15-,16+/m1/s1
InChIKeyOYFJUFFAKGMLAA-HMZAHUJXSA-N
MW278.32 g/mol
LogP3.39
Rot. Bonds5

About (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane

(2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane (PubChem CID 139860405) has the molecular formula C16H19FO3 and a molecular weight of 278.32 g/mol. Its IUPAC name is (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane.

Molecular Properties

Compound Name(2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane
PubChem CID139860405
Molecular FormulaC16H19FO3
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name(2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane
SMILESC/C=C/C=C/CO[C@@H]1CO[C@@H](c2ccc(F)cc2)CO1
InChIInChI=1S/C16H19FO3/c1-2-3-4-5-10-18-16-12-19-15(11-20-16)13-6-8-14(17)9-7-13/h2-9,15-16H,10-12H2,1H3/b3-2+,5-4+/t15-,16+/m1/s1
InChIKeyOYFJUFFAKGMLAA-HMZAHUJXSA-N
XLogP3.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzaldehyde propylene glycol acetal
CID 595928
(Diethoxymethyl)benzene
CID 69884
1,3-Dioxan-5-ol, 2-phenyl-
CID 74362
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CID 22235151
4-Phenyl-1,3-dioxane
CID 92840
4-Methyl-4-phenyl-1,3-dioxane
CID 92875
1,3-Dioxane, 2,4,6-trimethyl-4-phenyl-
CID 107381
2-Phenyl-1,3-dioxolane
CID 70293
2,5,5-Trimethyl-2-phenyl-1,3-dioxane
CID 79409
1,1-Dibenzyloxy-2-phenylethane
CID 95980
1,3-Dioxolane, 2-methyl-4-phenyl-
CID 118119
2-Phenyl-1,3-dioxane
CID 69874

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane?
The IUPAC name of (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane (CID 139860405) is (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane.
What is the SMILES notation for (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane?
The canonical SMILES for (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane is C/C=C/C=C/CO[C@@H]1CO[C@@H](c2ccc(F)cc2)CO1.
What is the InChIKey of (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane?
The InChIKey is OYFJUFFAKGMLAA-HMZAHUJXSA-N. The full InChI is InChI=1S/C16H19FO3/c1-2-3-4-5-10-18-16-12-19-15(11-20-16)13-6-8-14(17)9-7-13/h2-9,15-16H,10-12H2,1H3/b3-2+,5-4+/t15-,16+/m1/s1.
What are the key properties of (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane?
(2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane has a molecular weight of 278.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(4-fluorophenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane is sourced from PubChem (CID 139860405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).