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

C26H33F3O7 — CID 24838619

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

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate (PubChem CID 24838619) has the molecular formula C26H33F3O7 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
• PubChem CID: 24838619
• Molecular Formula: C26H33F3O7
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.22
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C2(COc3ccc(C(F)(F)F)cc3)OCCO2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C26H33F3O7/c1-33-24(32)7-5-3-2-4-6-20-21(23(31)16-22(20)30)12-13-25(35-14-15-36-25)17-34-19-10-8-18(9-11-19)26(27,28)29/h2,4,8-13,20-23,30-31H,3,5-7,14-17H2,1H3/b4-2-,13-12+/t20-,21-,22+,23-/m1/s1
• InChIKey: AAMAHWCSHPVJDE-LVNBPTOYSA-N
• XLogP: 4.03
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate (CID 24838619) is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate.

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

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C2(COc3ccc(C(F)(F)F)cc3)OCCO2)[C@H](O)C[C@@H]1O.

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

The InChIKey is AAMAHWCSHPVJDE-LVNBPTOYSA-N. The full InChI is InChI=1S/C26H33F3O7/c1-33-24(32)7-5-3-2-4-6-20-21(23(31)16-22(20)30)12-13-25(35-14-15-36-25)17-34-19-10-8-18(9-11-19)26(27,28)29/h2,4,8-13,20-23,30-31H,3,5-7,14-17H2,1H3/b4-2-,13-12+/t20-,21-,22+,23-/m1/s1.

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

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate has a molecular weight of 514.54 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 24838619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).