methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate

C25H37FO4 — CID 70879852

About methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate (PubChem CID 70879852) has the molecular formula C25H37FO4 and a molecular weight of 420.57 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
• PubChem CID: 70879852
• Molecular Formula: C25H37FO4
• Molecular Weight: 420.57 g/mol
• Exact Mass: 420.27
• IUPAC Name: methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCCC(O)c1ccc(C2[C@@H](C/C=C\CCCC(=O)OC)C(F)C[C@H]2O)cc1
• InChI: InChI=1S/C25H37FO4/c1-3-4-7-11-22(27)18-13-15-19(16-14-18)25-20(21(26)17-23(25)28)10-8-5-6-9-12-24(29)30-2/h5,8,13-16,20-23,25,27-28H,3-4,6-7,9-12,17H2,1-2H3/b8-5-/t20-,21?,22?,23+,25?/m0/s1
• InChIKey: FATJUEFLJLHZRC-SXPIEYRESA-N
• XLogP: 5.39
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.57
LogP ≤ 5	5.39
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 methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate (CID 70879852) is methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate is CCCCCC(O)c1ccc(C2[C@@H](C/C=C\CCCC(=O)OC)C(F)C[C@H]2O)cc1.

What is the InChIKey of methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?

The InChIKey is FATJUEFLJLHZRC-SXPIEYRESA-N. The full InChI is InChI=1S/C25H37FO4/c1-3-4-7-11-22(27)18-13-15-19(16-14-18)25-20(21(26)17-23(25)28)10-8-5-6-9-12-24(29)30-2/h5,8,13-16,20-23,25,27-28H,3-4,6-7,9-12,17H2,1-2H3/b8-5-/t20-,21?,22?,23+,25?/m0/s1.

What are the key properties of methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate has a molecular weight of 420.57 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70879852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).