[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate

C32H63O10P — CID 131823269

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate (PubChem CID 131823269) has the molecular formula C32H63O10P and a molecular weight of 638.82 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate
• PubChem CID: 131823269
• Molecular Formula: C32H63O10P
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.42
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate
• SMILES: CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C32H63O10P/c1-5-27(3)19-15-11-7-9-13-17-21-31(35)39-25-30(26-41-43(37,38)40-24-29(34)23-33)42-32(36)22-18-14-10-8-12-16-20-28(4)6-2/h27-30,33-34H,5-26H2,1-4H3,(H,37,38)/t27?,28?,29-,30+/m0/s1
• InChIKey: SMKYVIMXFKVRDL-KPQOGYOCSA-N
• XLogP: 7.26
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate (CID 131823269) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate is CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate?

The InChIKey is SMKYVIMXFKVRDL-KPQOGYOCSA-N. The full InChI is InChI=1S/C32H63O10P/c1-5-27(3)19-15-11-7-9-13-17-21-31(35)39-25-30(26-41-43(37,38)40-24-29(34)23-33)42-32(36)22-18-14-10-8-12-16-20-28(4)6-2/h27-30,33-34H,5-26H2,1-4H3,(H,37,38)/t27?,28?,29-,30+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate has a molecular weight of 638.82 g/mol, XLogP of 7.26, 30 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 10-methyldodecanoate is sourced from PubChem (CID 131823269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).