(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid

C23H29F3O6 — CID 6436637

About (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 6436637) has the molecular formula C23H29F3O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
• PubChem CID: 6436637
• Molecular Formula: C23H29F3O6
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.19
• IUPAC Name: (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@H](O)COc2cccc(C(F)(F)F)c2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m0/s1
• InChIKey: WWSWYXNVCBLWNZ-CHPNCWRZSA-N
• XLogP: 3.56
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid (CID 6436637) is (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@H](O)COc2cccc(C(F)(F)F)c2)[C@@H](O)C[C@H]1O.

What is the InChIKey of (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid?

The InChIKey is WWSWYXNVCBLWNZ-CHPNCWRZSA-N. The full InChI is InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m0/s1.

What are the key properties of (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid?

(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 458.47 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 6436637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).