2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid

C26H35FO5 — CID 67857327

IUPAC2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1C/C=C/COCC(=O)O
InChIInChI=1S/C26H35FO5/c1-2-3-4-7-21(28)13-14-22-23(8-5-6-15-31-17-25(29)30)26(16-24(22)32-18-26)19-9-11-20(27)12-10-19/h5-6,9-14,21-24,28H,2-4,7-8,15-18H2,1H3,(H,29,30)/b6-5+,14-13+/t21-,22+,23+,24+,26+/m1/s1
InChIKeyBKANFIKXSUOBOZ-KAVWMTRISA-N
MW446.56 g/mol
LogP4.64
Rot. Bonds13

About 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid

2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid (PubChem CID 67857327) has the molecular formula C26H35FO5 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
PubChem CID67857327
Molecular FormulaC26H35FO5
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1C/C=C/COCC(=O)O
InChIInChI=1S/C26H35FO5/c1-2-3-4-7-21(28)13-14-22-23(8-5-6-15-31-17-25(29)30)26(16-24(22)32-18-26)19-9-11-20(27)12-10-19/h5-6,9-14,21-24,28H,2-4,7-8,15-18H2,1H3,(H,29,30)/b6-5+,14-13+/t21-,22+,23+,24+,26+/m1/s1
InChIKeyBKANFIKXSUOBOZ-KAVWMTRISA-N
XLogP4.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid with MolForge

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Related Compounds

methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 70354289
(Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857381
2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
CID 67857358
(Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857783
(Z)-7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857295
7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57139208
2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
CID 67857732
methyl (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E,3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67869309
2-[(Z)-4-[6-[(4-cyanophenyl)methoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
CID 67857753
(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675175
(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675174
1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol
CID 70370709

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid (CID 67857327) is 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid is CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1C/C=C/COCC(=O)O.
What is the InChIKey of 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The InChIKey is BKANFIKXSUOBOZ-KAVWMTRISA-N. The full InChI is InChI=1S/C26H35FO5/c1-2-3-4-7-21(28)13-14-22-23(8-5-6-15-31-17-25(29)30)26(16-24(22)32-18-26)19-9-11-20(27)12-10-19/h5-6,9-14,21-24,28H,2-4,7-8,15-18H2,1H3,(H,29,30)/b6-5+,14-13+/t21-,22+,23+,24+,26+/m1/s1.
What are the key properties of 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid has a molecular weight of 446.56 g/mol, XLogP of 4.64, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 67857327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).