7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

C28H33FO4 — CID 57021244

IUPAC7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESCc1cccc(COC[C@@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C28H33FO4/c1-20-7-6-8-21(15-20)17-32-18-24-25(9-4-2-3-5-10-27(30)31)28(16-26(24)33-19-28)22-11-13-23(29)14-12-22/h2,4,6-8,11-15,24-26H,3,5,9-10,16-19H2,1H3,(H,30,31)/t24-,25-,26-,28-/m0/s1
InChIKeyIHMZLEXYDYFNNG-OBXRUURASA-N
MW452.57 g/mol
LogP5.82
Rot. Bonds11

About 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 57021244) has the molecular formula C28H33FO4 and a molecular weight of 452.57 g/mol. Its IUPAC name is 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID57021244
Molecular FormulaC28H33FO4
Molecular Weight452.57 g/mol
Exact Mass452.24
IUPAC Name7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESCc1cccc(COC[C@@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2CC=CCCCC(=O)O)c1
InChIInChI=1S/C28H33FO4/c1-20-7-6-8-21(15-20)17-32-18-24-25(9-4-2-3-5-10-27(30)31)28(16-26(24)33-19-28)22-11-13-23(29)14-12-22/h2,4,6-8,11-15,24-26H,3,5,9-10,16-19H2,1H3,(H,30,31)/t24-,25-,26-,28-/m0/s1
InChIKeyIHMZLEXYDYFNNG-OBXRUURASA-N
XLogP5.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57222868
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
methyl (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67857625
(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-[(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-[(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
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
(Z)-7-[(1S,4R,5R,6S)-6-[(4-fluorophenyl)sulfonylamino]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857644
(Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857360
methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate
CID 67857576
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 57021244) is 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is Cc1cccc(COC[C@@H]2[C@@H]3C[C@@](c4ccc(F)cc4)(CO3)[C@H]2CC=CCCCC(=O)O)c1.
What is the InChIKey of 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is IHMZLEXYDYFNNG-OBXRUURASA-N. The full InChI is InChI=1S/C28H33FO4/c1-20-7-6-8-21(15-20)17-32-18-24-25(9-4-2-3-5-10-27(30)31)28(16-26(24)33-19-28)22-11-13-23(29)14-12-22/h2,4,6-8,11-15,24-26H,3,5,9-10,16-19H2,1H3,(H,30,31)/t24-,25-,26-,28-/m0/s1.
What are the key properties of 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 452.57 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 57021244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).