ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid

C23H43O5P — CID 90952630

About ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid

ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid (PubChem CID 90952630) has the molecular formula C23H43O5P and a molecular weight of 430.57 g/mol. Its IUPAC name is ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid.

Molecular Properties

• Compound Name: ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid
• PubChem CID: 90952630
• Molecular Formula: C23H43O5P
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.28
• IUPAC Name: ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid
• SMILES: CCCCC[C@@H](C=C[C@H]1[C@H](OC)CC(=O)[C@@H]1CCCCCCP(=O)(O)CC)OC
• InChI: InChI=1S/C23H43O5P/c1-5-7-10-13-19(27-3)15-16-21-20(22(24)18-23(21)28-4)14-11-8-9-12-17-29(25,26)6-2/h15-16,19-21,23H,5-14,17-18H2,1-4H3,(H,25,26)/t19-,20+,21+,23+/m0/s1
• InChIKey: MABWGYGRWMEGTQ-ZZLPTCMGSA-N
• XLogP: 5.60
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid?

The IUPAC name of ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid (CID 90952630) is ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid.

What is the SMILES notation for ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid?

The canonical SMILES for ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid is CCCCC[C@@H](C=C[C@H]1[C@H](OC)CC(=O)[C@@H]1CCCCCCP(=O)(O)CC)OC.

What is the InChIKey of ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid?

The InChIKey is MABWGYGRWMEGTQ-ZZLPTCMGSA-N. The full InChI is InChI=1S/C23H43O5P/c1-5-7-10-13-19(27-3)15-16-21-20(22(24)18-23(21)28-4)14-11-8-9-12-17-29(25,26)6-2/h15-16,19-21,23H,5-14,17-18H2,1-4H3,(H,25,26)/t19-,20+,21+,23+/m0/s1.

What are the key properties of ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid?

ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid has a molecular weight of 430.57 g/mol, XLogP of 5.60, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid is sourced from PubChem (CID 90952630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).