[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate

C25H49O9P — CID 154573405

About [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate

[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate (PubChem CID 154573405) has the molecular formula C25H49O9P and a molecular weight of 524.63 g/mol. Its IUPAC name is [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate
• PubChem CID: 154573405
• Molecular Formula: C25H49O9P
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.31
• IUPAC Name: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate
• SMILES: CCCCCCCCC1CC1CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C25H49O9P/c1-2-3-4-5-7-10-13-21-16-22(21)14-11-8-6-9-12-15-25(29)32-18-24(28)20-34-35(30,31)33-19-23(27)17-26/h21-24,26-28H,2-20H2,1H3,(H,30,31)/t21?,22?,23?,24-/m1/s1
• InChIKey: WWDHKAXDXILBFX-YRTVTSRJSA-N
• XLogP: 4.49
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate?

The IUPAC name of [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate (CID 154573405) is [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate.

What is the SMILES notation for [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate?

The canonical SMILES for [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate is CCCCCCCCC1CC1CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate?

The InChIKey is WWDHKAXDXILBFX-YRTVTSRJSA-N. The full InChI is InChI=1S/C25H49O9P/c1-2-3-4-5-7-10-13-21-16-22(21)14-11-8-6-9-12-15-25(29)32-18-24(28)20-34-35(30,31)33-19-23(27)17-26/h21-24,26-28H,2-20H2,1H3,(H,30,31)/t21?,22?,23?,24-/m1/s1.

What are the key properties of [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate?

[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate has a molecular weight of 524.63 g/mol, XLogP of 4.49, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate is sourced from PubChem (CID 154573405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).