2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

C29H40F3NO10 — CID 90842261

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

2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 90842261) has the molecular formula C29H40F3NO10 and a molecular weight of 619.63 g/mol. Its IUPAC name is 2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: 2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 90842261
• Molecular Formula: C29H40F3NO10
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.26
• IUPAC Name: 2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: O=C(CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)OCCOCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C29H40F3NO10/c30-29(31,32)21-8-7-9-23(18-21)42-20-22(34)12-13-25-24(26(35)19-27(25)36)10-3-1-2-4-11-28(37)41-17-16-40-14-5-6-15-43-33(38)39/h1,3,7-9,12-13,18,22,24-27,34-36H,2,4-6,10-11,14-17,19-20H2/t22-,24-,25-,26+,27-/m1/s1
• InChIKey: YUTNBOCZKXNVSQ-HHKAQOQUSA-N
• XLogP: 4.02
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of 2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 90842261) is 2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

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

The canonical SMILES for 2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is O=C(CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)OCCOCCCCO[N+](=O)[O-].

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

The InChIKey is YUTNBOCZKXNVSQ-HHKAQOQUSA-N. The full InChI is InChI=1S/C29H40F3NO10/c30-29(31,32)21-8-7-9-23(18-21)42-20-22(34)12-13-25-24(26(35)19-27(25)36)10-3-1-2-4-11-28(37)41-17-16-40-14-5-6-15-43-33(38)39/h1,3,7-9,12-13,18,22,24-27,34-36H,2,4-6,10-11,14-17,19-20H2/t22-,24-,25-,26+,27-/m1/s1.

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

2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 619.63 g/mol, XLogP of 4.02, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-nitrooxybutoxy)ethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90842261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).