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

C31H41NO8 — CID 91064318

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

[2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 91064318) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is [2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 91064318
• Molecular Formula: C31H41NO8
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.28
• IUPAC Name: [2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• SMILES: O=C(CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCc1ccccc1CO[N+](=O)[O-]
• InChI: InChI=1S/C31H41NO8/c33-26(17-16-23-10-4-3-5-11-23)18-19-28-27(29(34)20-30(28)35)14-6-1-2-7-15-31(36)39-21-24-12-8-9-13-25(24)22-40-32(37)38/h1,3-6,8-13,26-30,33-35H,2,7,14-22H2/t26-,27+,28+,29-,30+/m0/s1
• InChIKey: LEKPSHZKQSRASP-NAGJOQLLSA-N
• XLogP: 4.69
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The IUPAC name of [2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 91064318) is [2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

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

The canonical SMILES for [2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is O=C(CCCC=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCc1ccccc1CO[N+](=O)[O-].

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

The InChIKey is LEKPSHZKQSRASP-NAGJOQLLSA-N. The full InChI is InChI=1S/C31H41NO8/c33-26(17-16-23-10-4-3-5-11-23)18-19-28-27(29(34)20-30(28)35)14-6-1-2-7-15-31(36)39-21-24-12-8-9-13-25(24)22-40-32(37)38/h1,3-6,8-13,26-30,33-35H,2,7,14-22H2/t26-,27+,28+,29-,30+/m0/s1.

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

[2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 555.67 g/mol, XLogP of 4.69, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91064318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).