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

C21H25FO3 — CID 57139208

IUPAC7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESC=C[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1CC=CCCCC(=O)O
InChIInChI=1S/C21H25FO3/c1-2-17-18(7-5-3-4-6-8-20(23)24)21(13-19(17)25-14-21)15-9-11-16(22)12-10-15/h2-3,5,9-12,17-19H,1,4,6-8,13-14H2,(H,23,24)/t17-,18-,19-,21-/m0/s1
InChIKeyDGNGQLAYUCBFSD-IWFBPKFRSA-N
MW344.43 g/mol
LogP4.49
Rot. Bonds8

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

7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 57139208) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is 7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID57139208
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Name7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESC=C[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1CC=CCCCC(=O)O
InChIInChI=1S/C21H25FO3/c1-2-17-18(7-5-3-4-6-8-20(23)24)21(13-19(17)25-14-21)15-9-11-16(22)12-10-15/h2-3,5,9-12,17-19H,1,4,6-8,13-14H2,(H,23,24)/t17-,18-,19-,21-/m0/s1
InChIKeyDGNGQLAYUCBFSD-IWFBPKFRSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(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
(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-[(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
(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
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
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
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
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-[(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
methyl 7-[(1S,4R,5S,6S)-6-(7-chloro-4-methyl-3-oxoocta-1,6-dienyl)-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 57216078
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
methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67857529

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 57139208) is 7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is C=C[C@@H]1[C@@H]2C[C@@](c3ccc(F)cc3)(CO2)[C@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is DGNGQLAYUCBFSD-IWFBPKFRSA-N. The full InChI is InChI=1S/C21H25FO3/c1-2-17-18(7-5-3-4-6-8-20(23)24)21(13-19(17)25-14-21)15-9-11-16(22)12-10-15/h2-3,5,9-12,17-19H,1,4,6-8,13-14H2,(H,23,24)/t17-,18-,19-,21-/m0/s1.
What are the key properties of 7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 344.43 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 57139208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).