[(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

C25H43O11P — CID 156969868

About [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

[(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 156969868) has the molecular formula C25H43O11P and a molecular weight of 550.58 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 156969868
• Molecular Formula: C25H43O11P
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.25
• IUPAC Name: [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(C)=O)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C25H43O11P/c1-3-4-7-10-19(27)13-14-22-21(23(28)15-24(22)29)11-8-5-6-9-12-25(30)34-16-20(36-18(2)26)17-35-37(31,32)33/h5,8,13-14,19-24,27-29H,3-4,6-7,9-12,15-17H2,1-2H3,(H2,31,32,33)/b8-5+,14-13+/t19-,20+,21+,22+,23-,24+/m0/s1
• InChIKey: MHRHXCYMOIHFMG-KOAXEJKKSA-N
• XLogP: 2.54
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 156969868) is [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)O)OC(C)=O)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is MHRHXCYMOIHFMG-KOAXEJKKSA-N. The full InChI is InChI=1S/C25H43O11P/c1-3-4-7-10-19(27)13-14-22-21(23(28)15-24(22)29)11-8-5-6-9-12-25(30)34-16-20(36-18(2)26)17-35-37(31,32)33/h5,8,13-14,19-24,27-29H,3-4,6-7,9-12,15-17H2,1-2H3,(H2,31,32,33)/b8-5+,14-13+/t19-,20+,21+,22+,23-,24+/m0/s1.

What are the key properties of [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?

[(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 550.58 g/mol, XLogP of 2.54, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyloxy-3-phosphonooxypropyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 156969868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).