7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid

C32H41FO8 — CID 18603616

About 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid

7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid (PubChem CID 18603616) has the molecular formula C32H41FO8 and a molecular weight of 572.67 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid
• PubChem CID: 18603616
• Molecular Formula: C32H41FO8
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.28
• IUPAC Name: 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid
• SMILES: O=C1CC[C@H](/C=C/CCOc2ccc(F)cc2)[C@H]1CC=C=CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
• InChI: InChI=1S/C32H41FO8/c33-25-15-17-26(18-16-25)37-21-7-3-10-24-14-19-28(34)27(24)11-2-1-6-20-32(31(35)36,40-29-12-4-8-22-38-29)41-30-13-5-9-23-39-30/h2-3,6,10,15-18,24,27,29-30H,4-5,7-9,11-14,19-23H2,(H,35,36)/b10-3+/t1?,24-,27+,29?,30?,32?/m0/s1
• InChIKey: XOFZYUYRXCLAGC-ACWYAOMFSA-N
• XLogP: 6.10
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid?

The IUPAC name of 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid (CID 18603616) is 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid.

What is the SMILES notation for 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid?

The canonical SMILES for 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid is O=C1CC[C@H](/C=C/CCOc2ccc(F)cc2)[C@H]1CC=C=CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O.

What is the InChIKey of 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid?

The InChIKey is XOFZYUYRXCLAGC-ACWYAOMFSA-N. The full InChI is InChI=1S/C32H41FO8/c33-25-15-17-26(18-16-25)37-21-7-3-10-24-14-19-28(34)27(24)11-2-1-6-20-32(31(35)36,40-29-12-4-8-22-38-29)41-30-13-5-9-23-39-30/h2-3,6,10,15-18,24,27,29-30H,4-5,7-9,11-14,19-23H2,(H,35,36)/b10-3+/t1?,24-,27+,29?,30?,32?/m0/s1.

What are the key properties of 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid?

7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid has a molecular weight of 572.67 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid is sourced from PubChem (CID 18603616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).