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

C30H46O3 — CID 86756405

IUPAC(2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
SMILESCCCC/C=C/CO[C@@H]1CO[C@@H](c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)CO1
InChIInChI=1S/C30H46O3/c1-3-5-7-8-10-22-31-28-24-32-27(23-33-28)25-11-13-26(14-12-25)30-19-16-29(17-20-30,18-21-30)15-9-6-4-2/h8,10-14,27-28H,3-7,9,15-24H2,1-2H3/b10-8+/t27-,28+,29?,30?/m1/s1
InChIKeyIRXZPYVGTXROQA-DLRJRWPZSA-N
MW454.70 g/mol
LogP8.04
Rot. Bonds12

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

(2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane (PubChem CID 86756405) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane.

Molecular Properties

Compound Name(2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
PubChem CID86756405
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
SMILESCCCC/C=C/CO[C@@H]1CO[C@@H](c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)CO1
InChIInChI=1S/C30H46O3/c1-3-5-7-8-10-22-31-28-24-32-27(23-33-28)25-11-13-26(14-12-25)30-19-16-29(17-20-30,18-21-30)15-9-6-4-2/h8,10-14,27-28H,3-7,9,15-24H2,1-2H3/b10-8+/t27-,28+,29?,30?/m1/s1
InChIKeyIRXZPYVGTXROQA-DLRJRWPZSA-N
XLogP8.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
CID 86756399
[(2R,5S)-5-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] oct-2-enoate
CID 154375613
[5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxan-2-yl] hex-3-enoate
CID 57243187
1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
(2S,5S)-2-(4-heptoxyphenyl)-5-[(2E,4E)-hexa-2,4-dienoxy]-1,4-dioxane
CID 139860383
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
[4-[4-(4-heptyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hept-2-enoate
CID 54499890
1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane
CID 54247770
5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
CID 70223910

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane?
The IUPAC name of (2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane (CID 86756405) is (2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane.
What is the SMILES notation for (2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane?
The canonical SMILES for (2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane is CCCC/C=C/CO[C@@H]1CO[C@@H](c2ccc(C34CCC(CCCCC)(CC3)CC4)cc2)CO1.
What is the InChIKey of (2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane?
The InChIKey is IRXZPYVGTXROQA-DLRJRWPZSA-N. The full InChI is InChI=1S/C30H46O3/c1-3-5-7-8-10-22-31-28-24-32-27(23-33-28)25-11-13-26(14-12-25)30-19-16-29(17-20-30,18-21-30)15-9-6-4-2/h8,10-14,27-28H,3-7,9,15-24H2,1-2H3/b10-8+/t27-,28+,29?,30?/m1/s1.
What are the key properties of (2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane?
(2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane has a molecular weight of 454.70 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane is sourced from PubChem (CID 86756405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).