(4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C38H51FO10 — CID 70391236

About (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

(4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 70391236) has the molecular formula C38H51FO10 and a molecular weight of 686.81 g/mol. Its IUPAC name is (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 70391236
• Molecular Formula: C38H51FO10
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.35
• IUPAC Name: (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: COc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](OCC(COc3ccc(F)cc3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2O)cc1
• InChI: InChI=1S/C38H51FO10/c1-42-28-18-20-30(21-19-28)47-35(41)11-5-3-2-4-10-32-33(40)24-34(49-37-13-7-9-23-44-37)38(32)46-26-31(48-36-12-6-8-22-43-36)25-45-29-16-14-27(39)15-17-29/h2,4,14-21,31-34,36-38,40H,3,5-13,22-26H2,1H3/b4-2-/t31?,32-,33-,34+,36?,37?,38+/m0/s1
• InChIKey: TZWPXZPFYIAMGE-WGBJJEAUSA-N
• XLogP: 6.52
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 70391236) is (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

What is the SMILES notation for (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The canonical SMILES for (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is COc1ccc(OC(=O)CCC/C=C\C[C@@H]2[C@@H](OCC(COc3ccc(F)cc3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2O)cc1.

What is the InChIKey of (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The InChIKey is TZWPXZPFYIAMGE-WGBJJEAUSA-N. The full InChI is InChI=1S/C38H51FO10/c1-42-28-18-20-30(21-19-28)47-35(41)11-5-3-2-4-10-32-33(40)24-34(49-37-13-7-9-23-44-37)38(32)46-26-31(48-36-12-6-8-22-43-36)25-45-29-16-14-27(39)15-17-29/h2,4,14-21,31-34,36-38,40H,3,5-13,22-26H2,1H3/b4-2-/t31?,32-,33-,34+,36?,37?,38+/m0/s1.

What are the key properties of (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

(4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 686.81 g/mol, XLogP of 6.52, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) (Z)-7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70391236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).