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

C27H30F2O4 — CID 67869773

IUPAC(Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](COCc2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C27H30F2O4/c28-21-11-7-19(8-12-21)16-32-17-23-24(5-3-1-2-4-6-26(30)31)27(15-25(23)33-18-27)20-9-13-22(29)14-10-20/h1,3,7-14,23-25H,2,4-6,15-18H2,(H,30,31)/b3-1-/t23-,24-,25-,27-/m0/s1
InChIKeyUGALKXXEYZTUBM-ZXVAPDNXSA-N
MW456.53 g/mol
LogP5.66
Rot. Bonds11

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

(Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 67869773) has the molecular formula C27H30F2O4 and a molecular weight of 456.53 g/mol. Its IUPAC name is (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID67869773
Molecular FormulaC27H30F2O4
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name(Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](COCc2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
InChIInChI=1S/C27H30F2O4/c28-21-11-7-19(8-12-21)16-32-17-23-24(5-3-1-2-4-6-26(30)31)27(15-25(23)33-18-27)20-9-13-22(29)14-10-20/h1,3,7-14,23-25H,2,4-6,15-18H2,(H,30,31)/b3-1-/t23-,24-,25-,27-/m0/s1
InChIKeyUGALKXXEYZTUBM-ZXVAPDNXSA-N
XLogP5.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.66
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 (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid with MolForge

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Related Compounds

(E)-7-[(5S,6R)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266675
(E)-7-[(5R,6S)-4-benzyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266695
(E)-7-[(5R,6S)-4-methyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266697
(E)-7-[(5S,6R)-4-(2-phenylethynyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266711
(E)-7-[(5R,6S)-4-(2-phenylethynyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266716
(E)-7-[(5R,6S)-4-phenyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266728
(E)-7-[(5S,6R)-4-phenyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266735
(E)-7-[(5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266741
(E)-7-[(5S,6S)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266784
(E)-7-[(5R,6S)-6-(phenylmethoxymethyl)-4-[(4-phenylphenyl)methyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266788
(E)-7-[(5S,6S)-4-(4-fluorophenyl)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266799
(E)-7-[(5R,6S)-4-pent-1-ynyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266808

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 67869773) is (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@H](COCc2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2.
What is the InChIKey of (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is UGALKXXEYZTUBM-ZXVAPDNXSA-N. The full InChI is InChI=1S/C27H30F2O4/c28-21-11-7-19(8-12-21)16-32-17-23-24(5-3-1-2-4-6-26(30)31)27(15-25(23)33-18-27)20-9-13-22(29)14-10-20/h1,3,7-14,23-25H,2,4-6,15-18H2,(H,30,31)/b3-1-/t23-,24-,25-,27-/m0/s1.
What are the key properties of (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
(Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 456.53 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 67869773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).