[(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate

C35H62O8 — CID 157002911

About [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate

[(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate (PubChem CID 157002911) has the molecular formula C35H62O8 and a molecular weight of 610.87 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate
• PubChem CID: 157002911
• Molecular Formula: C35H62O8
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.44
• IUPAC Name: [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C35H62O8/c1-3-5-7-8-9-10-11-12-17-21-34(40)42-26-29(37)27-43-35(41)22-18-14-13-16-20-30-31(33(39)25-32(30)38)24-23-28(36)19-15-6-4-2/h23-24,28-32,36-38H,3-22,25-27H2,1-2H3/b24-23+/t28-,29-,30+,31+,32-/m0/s1
• InChIKey: DEZBFEUOYHXWET-JVLZVHPSSA-N
• XLogP: 6.76
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	6.76
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate (CID 157002911) is [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate?

The canonical SMILES for [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate?

The InChIKey is DEZBFEUOYHXWET-JVLZVHPSSA-N. The full InChI is InChI=1S/C35H62O8/c1-3-5-7-8-9-10-11-12-17-21-34(40)42-26-29(37)27-43-35(41)22-18-14-13-16-20-30-31(33(39)25-32(30)38)24-23-28(36)19-15-6-4-2/h23-24,28-32,36-38H,3-22,25-27H2,1-2H3/b24-23+/t28-,29-,30+,31+,32-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate?

[(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate has a molecular weight of 610.87 g/mol, XLogP of 6.76, 27 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] dodecanoate is sourced from PubChem (CID 157002911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).