trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one

C22H41O5P — CID 22808740

About trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one

trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 22808740) has the molecular formula C22H41O5P and a molecular weight of 416.54 g/mol. Its IUPAC name is trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
• PubChem CID: 22808740
• Molecular Formula: C22H41O5P
• Molecular Weight: 416.54 g/mol
• Exact Mass: 416.27
• IUPAC Name: trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCCP(=O)(OC)OC
• InChI: InChI=1S/C22H41O5P/c1-4-5-9-12-20(23)16-14-19-15-17-22(24)21(19)13-10-7-6-8-11-18-28(25,26-2)27-3/h14,16,19-21,23H,4-13,15,17-18H2,1-3H3/b16-14+/t19-,20-,21+/m0/s1
• InChIKey: MOERXGZBAYBPTH-SGRRYWTJSA-N
• XLogP: 5.91
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?

The IUPAC name of trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (CID 22808740) is trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

What is the SMILES notation for trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?

The canonical SMILES for trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one is CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCCP(=O)(OC)OC.

What is the InChIKey of trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?

The InChIKey is MOERXGZBAYBPTH-SGRRYWTJSA-N. The full InChI is InChI=1S/C22H41O5P/c1-4-5-9-12-20(23)16-14-19-15-17-22(24)21(19)13-10-7-6-8-11-18-28(25,26-2)27-3/h14,16,19-21,23H,4-13,15,17-18H2,1-3H3/b16-14+/t19-,20-,21+/m0/s1.

What are the key properties of trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?

trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 416.54 g/mol, XLogP of 5.91, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 22808740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).