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

C33H35FO4 — CID 57222868

IUPAC7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@H](COCc2ccc(-c3ccccc3)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C33H35FO4/c34-28-18-16-27(17-19-28)33-20-31(38-23-33)29(30(33)10-6-1-2-7-11-32(35)36)22-37-21-24-12-14-26(15-13-24)25-8-4-3-5-9-25/h1,3-6,8-9,12-19,29-31H,2,7,10-11,20-23H2,(H,35,36)/t29-,30-,31-,33-/m0/s1
InChIKeyJUPGWLILXJIMHT-QUUJSONZSA-N
MW514.64 g/mol
LogP7.18
Rot. Bonds12

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

7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 57222868) has the molecular formula C33H35FO4 and a molecular weight of 514.64 g/mol. Its IUPAC name is 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)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-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID57222868
Molecular FormulaC33H35FO4
Molecular Weight514.64 g/mol
Exact Mass514.25
IUPAC Name7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@H](COCc2ccc(-c3ccccc3)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C33H35FO4/c34-28-18-16-27(17-19-28)33-20-31(38-23-33)29(30(33)10-6-1-2-7-11-32(35)36)22-37-21-24-12-14-26(15-13-24)25-8-4-3-5-9-25/h1,3-6,8-9,12-19,29-31H,2,7,10-11,20-23H2,(H,35,36)/t29-,30-,31-,33-/m0/s1
InChIKeyJUPGWLILXJIMHT-QUUJSONZSA-N
XLogP7.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 57.18
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'}

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Related Compounds

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
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
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,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,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
(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
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,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857360
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
7-[(1R,4S,5R,6S)-4-(2-phenylethyl)-6-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57007973
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)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-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 57222868) is 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)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-[(4-phenylphenyl)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-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1[C@H](COCc2ccc(-c3ccccc3)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2.
What is the InChIKey of 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is JUPGWLILXJIMHT-QUUJSONZSA-N. The full InChI is InChI=1S/C33H35FO4/c34-28-18-16-27(17-19-28)33-20-31(38-23-33)29(30(33)10-6-1-2-7-11-32(35)36)22-37-21-24-12-14-26(15-13-24)25-8-4-3-5-9-25/h1,3-6,8-9,12-19,29-31H,2,7,10-11,20-23H2,(H,35,36)/t29-,30-,31-,33-/m0/s1.
What are the key properties of 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 514.64 g/mol, XLogP of 7.18, 12 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-[(4-phenylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 57222868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).