[(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate

C38H77O9P — CID 140522104

About [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate

[(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate (PubChem CID 140522104) has the molecular formula C38H77O9P and a molecular weight of 709.00 g/mol. Its IUPAC name is [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
• PubChem CID: 140522104
• Molecular Formula: C38H77O9P
• Molecular Weight: 709.00 g/mol
• Exact Mass: 708.53
• IUPAC Name: [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCCOCC(CO)OP(=O)(O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H77O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-34-37(33-40)47-48(42,43)45-35-36(32-39)46-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,39-40H,3-35H2,1-2H3,(H,42,43)/t36-,37?/m1/s1
• InChIKey: YWWJJSJKYYIOBU-RKROREJRSA-N
• XLogP: 10.36
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.00
LogP ≤ 5	10.36
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate (CID 140522104) is [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCCOCC(CO)OP(=O)(O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?

The InChIKey is YWWJJSJKYYIOBU-RKROREJRSA-N. The full InChI is InChI=1S/C38H77O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-34-37(33-40)47-48(42,43)45-35-36(32-39)46-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,39-40H,3-35H2,1-2H3,(H,42,43)/t36-,37?/m1/s1.

What are the key properties of [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate?

[(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate has a molecular weight of 709.00 g/mol, XLogP of 10.36, 39 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(1-hexadecoxy-3-hydroxypropan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 140522104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).