methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate

C25H35F3O6 — CID 146531073

About methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate (PubChem CID 146531073) has the molecular formula C25H35F3O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate
• PubChem CID: 146531073
• Molecular Formula: C25H35F3O6
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.24
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@@H]1[C@@H](C(C)C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C25H35F3O6/c1-16(12-18(29)15-34-19-9-7-8-17(13-19)25(26,27)28)24-20(21(30)14-22(24)31)10-5-3-4-6-11-23(32)33-2/h3,5,7-9,13,16,18,20-22,24,29-31H,4,6,10-12,14-15H2,1-2H3/b5-3-/t16?,18-,20+,21+,22-,24-/m1/s1
• InChIKey: QIRPLVBPXDPDDV-YHXKHTKSSA-N
• XLogP: 4.12
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.12
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,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate (CID 146531073) is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate.

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

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](C(C)C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.

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

The InChIKey is QIRPLVBPXDPDDV-YHXKHTKSSA-N. The full InChI is InChI=1S/C25H35F3O6/c1-16(12-18(29)15-34-19-9-7-8-17(13-19)25(26,27)28)24-20(21(30)14-22(24)31)10-5-3-4-6-11-23(32)33-2/h3,5,7-9,13,16,18,20-22,24,29-31H,4,6,10-12,14-15H2,1-2H3/b5-3-/t16?,18-,20+,21+,22-,24-/m1/s1.

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

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate has a molecular weight of 488.54 g/mol, XLogP of 4.12, 12 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,3R,5S)-3,5-dihydroxy-2-[(4R)-4-hydroxy-5-[3-(trifluoromethyl)phenoxy]pentan-2-yl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 146531073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).