7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid

C32H43FO8 — CID 18603600

About 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid

7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid (PubChem CID 18603600) has the molecular formula C32H43FO8 and a molecular weight of 574.69 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid
• PubChem CID: 18603600
• Molecular Formula: C32H43FO8
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.29
• IUPAC Name: 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid
• SMILES: O=C(O)C(CC=C=CC[C@H]1[C@@H](O)CC[C@@H]1/C=C/CCOc1cccc(F)c1)(OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C32H43FO8/c33-25-12-10-13-26(23-25)37-20-7-3-11-24-17-18-28(34)27(24)14-2-1-6-19-32(31(35)36,40-29-15-4-8-21-38-29)41-30-16-5-9-22-39-30/h2-3,6,10-13,23-24,27-30,34H,4-5,7-9,14-22H2,(H,35,36)/b11-3+/t1?,24-,27+,28-,29?,30?,32?/m0/s1
• InChIKey: GIJKIGMDDSKFBQ-FIQIEIGHSA-N
• XLogP: 5.90
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
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,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid?

The IUPAC name of 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid (CID 18603600) is 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid.

What is the SMILES notation for 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid?

The canonical SMILES for 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid is O=C(O)C(CC=C=CC[C@H]1[C@@H](O)CC[C@@H]1/C=C/CCOc1cccc(F)c1)(OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid?

The InChIKey is GIJKIGMDDSKFBQ-FIQIEIGHSA-N. The full InChI is InChI=1S/C32H43FO8/c33-25-12-10-13-26(23-25)37-20-7-3-11-24-17-18-28(34)27(24)14-2-1-6-19-32(31(35)36,40-29-15-4-8-21-38-29)41-30-16-5-9-22-39-30/h2-3,6,10-13,23-24,27-30,34H,4-5,7-9,14-22H2,(H,35,36)/b11-3+/t1?,24-,27+,28-,29?,30?,32?/m0/s1.

What are the key properties of 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid?

7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid has a molecular weight of 574.69 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,5S)-2-[(E)-4-(3-fluorophenoxy)but-1-enyl]-5-hydroxycyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid is sourced from PubChem (CID 18603600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).