2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C26H36ClNO10 — CID 58963226

About 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 58963226) has the molecular formula C26H36ClNO10 and a molecular weight of 558.02 g/mol. Its IUPAC name is 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• PubChem CID: 58963226
• Molecular Formula: C26H36ClNO10
• Molecular Weight: 558.02 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)OCCOCCO[N+](=O)[O-]
• InChI: InChI=1S/C26H36ClNO10/c27-19-6-5-7-21(16-19)37-18-20(29)10-11-23-22(24(30)17-25(23)31)8-3-1-2-4-9-26(32)36-14-12-35-13-15-38-28(33)34/h1,3,5-7,10-11,16,20,22-25,29-31H,2,4,8-9,12-15,17-18H2/b3-1-,11-10+/t20-,22-,23-,24+,25-/m1/s1
• InChIKey: LVLYUEJOGXBFMQ-IHCNRLCCSA-N
• XLogP: 2.88
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.02
LogP ≤ 5	2.88
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-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The IUPAC name of 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 58963226) is 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)OCCOCCO[N+](=O)[O-].

What is the InChIKey of 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The InChIKey is LVLYUEJOGXBFMQ-IHCNRLCCSA-N. The full InChI is InChI=1S/C26H36ClNO10/c27-19-6-5-7-21(16-19)37-18-20(29)10-11-23-22(24(30)17-25(23)31)8-3-1-2-4-9-26(32)36-14-12-35-13-15-38-28(33)34/h1,3,5-7,10-11,16,20,22-25,29-31H,2,4,8-9,12-15,17-18H2/b3-1-,11-10+/t20-,22-,23-,24+,25-/m1/s1.

What are the key properties of 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 558.02 g/mol, XLogP of 2.88, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethoxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 58963226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).