[2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

C29H43NO8 — CID 90913198

About [2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

[2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (PubChem CID 90913198) has the molecular formula C29H43NO8 and a molecular weight of 533.66 g/mol. Its IUPAC name is [2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
• PubChem CID: 90913198
• Molecular Formula: C29H43NO8
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.30
• IUPAC Name: [2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)Oc2ccccc2CO[N+](=O)[O-])[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C29H43NO8/c1-2-3-4-5-8-14-23(31)18-19-25-24(26(32)20-27(25)33)15-9-6-7-10-17-29(34)38-28-16-12-11-13-22(28)21-37-30(35)36/h6,9,11-13,16,24-27,32-33H,2-5,7-8,10,14-15,17-21H2,1H3/t24-,25-,26+,27-/m1/s1
• InChIKey: ZJIBXHWDNVCNLE-JVYGEBFASA-N
• XLogP: 5.48
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The IUPAC name of [2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (CID 90913198) is [2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

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

The canonical SMILES for [2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)Oc2ccccc2CO[N+](=O)[O-])[C@@H](O)C[C@H]1O.

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

The InChIKey is ZJIBXHWDNVCNLE-JVYGEBFASA-N. The full InChI is InChI=1S/C29H43NO8/c1-2-3-4-5-8-14-23(31)18-19-25-24(26(32)20-27(25)33)15-9-6-7-10-17-29(34)38-28-16-12-11-13-22(28)21-37-30(35)36/h6,9,11-13,16,24-27,32-33H,2-5,7-8,10,14-15,17-21H2,1H3/t24-,25-,26+,27-/m1/s1.

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

[2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate has a molecular weight of 533.66 g/mol, XLogP of 5.48, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90913198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).