(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane

C25H36O3 — CID 86756399

IUPAC(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
SMILESC/C=C/CO[C@@H]1CO[C@@H](c2ccc(C34CCC(CCC)(CC3)CC4)cc2)CO1
InChIInChI=1S/C25H36O3/c1-3-5-17-26-23-19-27-22(18-28-23)20-6-8-21(9-7-20)25-14-11-24(10-4-2,12-15-25)13-16-25/h3,5-9,22-23H,4,10-19H2,1-2H3/b5-3+/t22-,23+,24?,25?/m1/s1
InChIKeyPFXKSATZWXWUHG-AUNNLMIXSA-N
MW384.56 g/mol
LogP6.09
Rot. Bonds7

About (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane

(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane (PubChem CID 86756399) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane.

Molecular Properties

Compound Name(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
PubChem CID86756399
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
SMILESC/C=C/CO[C@@H]1CO[C@@H](c2ccc(C34CCC(CCC)(CC3)CC4)cc2)CO1
InChIInChI=1S/C25H36O3/c1-3-5-17-26-23-19-27-22(18-28-23)20-6-8-21(9-7-20)25-14-11-24(10-4-2,12-15-25)13-16-25/h3,5-9,22-23H,4,10-19H2,1-2H3/b5-3+/t22-,23+,24?,25?/m1/s1
InChIKeyPFXKSATZWXWUHG-AUNNLMIXSA-N
XLogP6.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane?
The IUPAC name of (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane (CID 86756399) is (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane.
What is the SMILES notation for (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane?
The canonical SMILES for (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane is C/C=C/CO[C@@H]1CO[C@@H](c2ccc(C34CCC(CCC)(CC3)CC4)cc2)CO1.
What is the InChIKey of (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane?
The InChIKey is PFXKSATZWXWUHG-AUNNLMIXSA-N. The full InChI is InChI=1S/C25H36O3/c1-3-5-17-26-23-19-27-22(18-28-23)20-6-8-21(9-7-20)25-14-11-24(10-4-2,12-15-25)13-16-25/h3,5-9,22-23H,4,10-19H2,1-2H3/b5-3+/t22-,23+,24?,25?/m1/s1.
What are the key properties of (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane?
(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane has a molecular weight of 384.56 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane is sourced from PubChem (CID 86756399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).