(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

C28H37FO4 — CID 67857381

About (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

(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 (PubChem CID 67857381) has the molecular formula C28H37FO4 and a molecular weight of 456.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67857381
• Molecular Formula: C28H37FO4
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.27
• IUPAC Name: (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
• SMILES: O=C(O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C2CCCCC2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2
• InChI: InChI=1S/C28H37FO4/c29-22-14-12-21(13-15-22)28-18-26(33-19-28)23(16-17-25(30)20-8-4-3-5-9-20)24(28)10-6-1-2-7-11-27(31)32/h1,6,12-17,20,23-26,30H,2-5,7-11,18-19H2,(H,31,32)/b6-1-,17-16+/t23-,24-,25+,26-,28-/m0/s1
• InChIKey: LMCLNJIGECOAGY-NUBIKMNNSA-N
• XLogP: 5.80
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)C2CCCCC2)[C@@H]2C[C@@]1(c1ccc(F)cc1)CO2.

What is the InChIKey of (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?

The InChIKey is LMCLNJIGECOAGY-NUBIKMNNSA-N. The full InChI is InChI=1S/C28H37FO4/c29-22-14-12-21(13-15-22)28-18-26(33-19-28)23(16-17-25(30)20-8-4-3-5-9-20)24(28)10-6-1-2-7-11-27(31)32/h1,6,12-17,20,23-26,30H,2-5,7-11,18-19H2,(H,31,32)/b6-1-,17-16+/t23-,24-,25+,26-,28-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 456.60 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67857381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).