7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid

C32H45F3O9 — CID 70389670

About 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid

7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid (PubChem CID 70389670) has the molecular formula C32H45F3O9 and a molecular weight of 630.70 g/mol. Its IUPAC name is 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid
• PubChem CID: 70389670
• Molecular Formula: C32H45F3O9
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.30
• IUPAC Name: 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCCC=CCC1C(O)CC(OC2CCCCO2)C1OCC(COc1cccc(C(F)(F)F)c1)OC1CCCCO1
• InChI: InChI=1S/C32H45F3O9/c33-32(34,35)22-10-9-11-23(18-22)41-20-24(43-29-14-5-7-16-39-29)21-42-31-25(12-3-1-2-4-13-28(37)38)26(36)19-27(31)44-30-15-6-8-17-40-30/h1,3,9-11,18,24-27,29-31,36H,2,4-8,12-17,19-21H2,(H,37,38)
• InChIKey: WVDWTJIJNFFFFK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 112.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid (CID 70389670) is 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CCC1C(O)CC(OC2CCCCO2)C1OCC(COc1cccc(C(F)(F)F)c1)OC1CCCCO1.

What is the InChIKey of 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid?

The InChIKey is WVDWTJIJNFFFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3O9/c33-32(34,35)22-10-9-11-23(18-22)41-20-24(43-29-14-5-7-16-39-29)21-42-31-25(12-3-1-2-4-13-28(37)38)26(36)19-27(31)44-30-15-6-8-17-40-30/h1,3,9-11,18,24-27,29-31,36H,2,4-8,12-17,19-21H2,(H,37,38).

What are the key properties of 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid?

7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid has a molecular weight of 630.70 g/mol, XLogP of 5.88, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-[3-(trifluoromethyl)phenoxy]propoxy]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70389670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).