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

C30H34F3NO9 — CID 58963211

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

[3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 58963211) has the molecular formula C30H34F3NO9 and a molecular weight of 609.59 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 58963211
• Molecular Formula: C30H34F3NO9
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.22
• IUPAC Name: [3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: O=C(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)Oc1cccc(CO[N+](=O)[O-])c1
• InChI: InChI=1S/C30H34F3NO9/c31-30(32,33)21-8-6-9-23(16-21)41-19-22(35)13-14-26-25(27(36)17-28(26)37)11-3-1-2-4-12-29(38)43-24-10-5-7-20(15-24)18-42-34(39)40/h1,3,5-10,13-16,22,25-28,35-37H,2,4,11-12,17-19H2/b3-1-,14-13+/t22-,25-,26-,27+,28-/m1/s1
• InChIKey: JDVFTPBUVRFYST-RRSXTGKJSA-N
• XLogP: 4.79
• TPSA: 148.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 58963211) is [3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-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 [3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is O=C(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)Oc1cccc(CO[N+](=O)[O-])c1.

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

The InChIKey is JDVFTPBUVRFYST-RRSXTGKJSA-N. The full InChI is InChI=1S/C30H34F3NO9/c31-30(32,33)21-8-6-9-23(16-21)41-19-22(35)13-14-26-25(27(36)17-28(26)37)11-3-1-2-4-12-29(38)43-24-10-5-7-20(15-24)18-42-34(39)40/h1,3,5-10,13-16,22,25-28,35-37H,2,4,11-12,17-19H2/b3-1-,14-13+/t22-,25-,26-,27+,28-/m1/s1.

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

[3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 609.59 g/mol, XLogP of 4.79, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(nitrooxymethyl)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 58963211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).