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

C24H31F3O6 — CID 71684657

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

methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 71684657) has the molecular formula C24H31F3O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 71684657
• Molecular Formula: C24H31F3O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.21
• IUPAC Name: methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@H]1C(O)CC(O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H31F3O6/c1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27/h2,4,6-8,11-13,17,19-22,28-30H,3,5,9-10,14-15H2,1H3/b4-2-,12-11+/t17-,19-,20-,21?,22?/m1/s1
• InChIKey: ORBXLQUSZNREPS-ZTTJSMNXSA-N
• XLogP: 3.65
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 71684657) is methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

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

The canonical SMILES for methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(O)CC(O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1.

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

The InChIKey is ORBXLQUSZNREPS-ZTTJSMNXSA-N. The full InChI is InChI=1S/C24H31F3O6/c1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27/h2,4,6-8,11-13,17,19-22,28-30H,3,5,9-10,14-15H2,1H3/b4-2-,12-11+/t17-,19-,20-,21?,22?/m1/s1.

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

methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 472.50 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 71684657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).