[(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate

C52H87O8P — CID 118700455

About [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate

[(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate (PubChem CID 118700455) has the molecular formula C52H87O8P and a molecular weight of 871.23 g/mol. Its IUPAC name is [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate
• PubChem CID: 118700455
• Molecular Formula: C52H87O8P
• Molecular Weight: 871.23 g/mol
• Exact Mass: 870.61
• IUPAC Name: [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate
• SMILES: CCCCCCCCCCC#CC#CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCC)OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC
• InChI: InChI=1S/C52H87O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51(53)57-48-50(49-59-61(55,56)58-47-6-3)60-52(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h50H,4-22,31-49H2,1-3H3,(H,55,56)/t50-/m1/s1
• InChIKey: WSRQDRSCQCWGFH-VCZQVZGSSA-N
• XLogP: 14.30
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.23
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate?

The IUPAC name of [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate (CID 118700455) is [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate.

What is the SMILES notation for [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate?

The canonical SMILES for [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate is CCCCCCCCCCC#CC#CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCC)OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate?

The InChIKey is WSRQDRSCQCWGFH-VCZQVZGSSA-N. The full InChI is InChI=1S/C52H87O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-51(53)57-48-50(49-59-61(55,56)58-47-6-3)60-52(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h50H,4-22,31-49H2,1-3H3,(H,55,56)/t50-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate?

[(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate has a molecular weight of 871.23 g/mol, XLogP of 14.30, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy(propoxy)phosphoryl]oxy-2-tricosa-10,12-diynoyloxypropyl] tricosa-10,12-diynoate is sourced from PubChem (CID 118700455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).