(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

C31H32FNO5S — CID 67857644

About (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

(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 (PubChem CID 67857644) has the molecular formula C31H32FNO5S and a molecular weight of 549.66 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 67857644
• Molecular Formula: C31H32FNO5S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.20
• IUPAC Name: (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
• SMILES: O=C(O)CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(-c3ccccc3)cc1)CO2
• InChI: InChI=1S/C31H32FNO5S/c32-25-16-18-26(19-17-25)39(36,37)33-30-27(10-6-1-2-7-11-29(34)35)31(20-28(30)38-21-31)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h1,3-6,8-9,12-19,27-28,30,33H,2,7,10-11,20-21H2,(H,34,35)/b6-1-/t27-,28-,30-,31-/m0/s1
• InChIKey: IIKIPLPNSKHJHG-DVESICPWSA-N
• XLogP: 5.70
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(O)CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H]2C[C@@]1(c1ccc(-c3ccccc3)cc1)CO2.

What is the InChIKey of (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?

The InChIKey is IIKIPLPNSKHJHG-DVESICPWSA-N. The full InChI is InChI=1S/C31H32FNO5S/c32-25-16-18-26(19-17-25)39(36,37)33-30-27(10-6-1-2-7-11-29(34)35)31(20-28(30)38-21-31)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h1,3-6,8-9,12-19,27-28,30,33H,2,7,10-11,20-21H2,(H,34,35)/b6-1-/t27-,28-,30-,31-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 549.66 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 67857644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).