2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

C26H45NO9 — CID 11318276

About 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (PubChem CID 11318276) has the molecular formula C26H45NO9 and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
• PubChem CID: 11318276
• Molecular Formula: C26H45NO9
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.31
• IUPAC Name: 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCCOCCO[N+](=O)[O-])[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C26H45NO9/c1-2-3-4-5-8-11-21(28)14-15-23-22(24(29)20-25(23)30)12-9-6-7-10-13-26(31)35-18-16-34-17-19-36-27(32)33/h6,9,22-25,29-30H,2-5,7-8,10-20H2,1H3/b9-6-/t22-,23-,24+,25-/m1/s1
• InChIKey: WDDUEAGPPCRLEV-JFSBGGPPSA-N
• XLogP: 3.94
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
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-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The IUPAC name of 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (CID 11318276) is 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OCCOCCO[N+](=O)[O-])[C@@H](O)C[C@H]1O.

What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The InChIKey is WDDUEAGPPCRLEV-JFSBGGPPSA-N. The full InChI is InChI=1S/C26H45NO9/c1-2-3-4-5-8-11-21(28)14-15-23-22(24(29)20-25(23)30)12-9-6-7-10-13-26(31)35-18-16-34-17-19-36-27(32)33/h6,9,22-25,29-30H,2-5,7-8,10-20H2,1H3/b9-6-/t22-,23-,24+,25-/m1/s1.

What are the key properties of 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate has a molecular weight of 515.64 g/mol, XLogP of 3.94, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 11318276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).