2-nitrooxyethyl (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

C25H32F3NO9 — CID 11432777

About 2-nitrooxyethyl (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

2-nitrooxyethyl (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 11432777) has the molecular formula C25H32F3NO9 and a molecular weight of 547.52 g/mol. Its IUPAC name is 2-nitrooxyethyl (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: 2-nitrooxyethyl (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: 11432777
• Molecular Formula: C25H32F3NO9
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-nitrooxyethyl (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)OCCO[N+](=O)[O-]
• InChI: InChI=1S/C25H32F3NO9/c26-25(27,28)17-6-5-7-19(14-17)37-16-18(30)10-11-21-20(22(31)15-23(21)32)8-3-1-2-4-9-24(33)36-12-13-38-29(34)35/h1,3,5-7,10-11,14,18,20-23,30-32H,2,4,8-9,12-13,15-16H2/b3-1-,11-10+/t18-,20-,21-,22+,23-/m1/s1
• InChIKey: LBXUKHKGYAGKNX-RQAKXNOKSA-N
• XLogP: 3.23
• TPSA: 148.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	3.23
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'}

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethyl (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 2-nitrooxyethyl (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 11432777) is 2-nitrooxyethyl (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 2-nitrooxyethyl (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 2-nitrooxyethyl (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)OCCO[N+](=O)[O-].

What is the InChIKey of 2-nitrooxyethyl (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 LBXUKHKGYAGKNX-RQAKXNOKSA-N. The full InChI is InChI=1S/C25H32F3NO9/c26-25(27,28)17-6-5-7-19(14-17)37-16-18(30)10-11-21-20(22(31)15-23(21)32)8-3-1-2-4-9-24(33)36-12-13-38-29(34)35/h1,3,5-7,10-11,14,18,20-23,30-32H,2,4,8-9,12-13,15-16H2/b3-1-,11-10+/t18-,20-,21-,22+,23-/m1/s1.

What are the key properties of 2-nitrooxyethyl (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?

2-nitrooxyethyl (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 547.52 g/mol, XLogP of 3.23, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitrooxyethyl (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 11432777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).