[(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C25H39O10P — CID 156969869

About [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

[(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 156969869) has the molecular formula C25H39O10P and a molecular weight of 530.55 g/mol. Its IUPAC name is [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

• Compound Name: [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
• PubChem CID: 156969869
• Molecular Formula: C25H39O10P
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.23
• IUPAC Name: [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)O
• InChI: InChI=1S/C25H39O10P/c1-3-4-7-11-21(27)14-15-23-20(13-16-24(23)28)10-8-5-6-9-12-25(29)35-22(17-33-19(2)26)18-34-36(30,31)32/h5,8,13-16,20-23,27H,3-4,6-7,9-12,17-18H2,1-2H3,(H2,30,31,32)/b8-5-,15-14+/t20-,21-,22+,23+/m0/s1
• InChIKey: DNANGVDVWKVQTM-AFBJFUDOSA-N
• XLogP: 3.56
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	3.56
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?

The IUPAC name of [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 156969869) is [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

What is the SMILES notation for [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?

The canonical SMILES for [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(C)=O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?

The InChIKey is DNANGVDVWKVQTM-AFBJFUDOSA-N. The full InChI is InChI=1S/C25H39O10P/c1-3-4-7-11-21(27)14-15-23-20(13-16-24(23)28)10-8-5-6-9-12-25(29)35-22(17-33-19(2)26)18-34-36(30,31)32/h5,8,13-16,20-23,27H,3-4,6-7,9-12,17-18H2,1-2H3,(H2,30,31,32)/b8-5-,15-14+/t20-,21-,22+,23+/m0/s1.

What are the key properties of [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?

[(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 530.55 g/mol, XLogP of 3.56, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-acetyloxy-3-phosphonooxypropan-2-yl] (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 156969869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).