[(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate

C27H53O11P — CID 172643356

About [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate

[(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate (PubChem CID 172643356) has the molecular formula C27H53O11P and a molecular weight of 584.68 g/mol. Its IUPAC name is [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate
• PubChem CID: 172643356
• Molecular Formula: C27H53O11P
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.33
• IUPAC Name: [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)[C@H](O)OP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C27H53O11P/c1-3-5-7-9-11-12-13-15-17-19-26(31)37-24(22-35-25(30)18-16-14-10-8-6-4-2)27(32)38-39(33,34)36-21-23(29)20-28/h23-24,27-29,32H,3-22H2,1-2H3,(H,33,34)/t23-,24+,27+/m0/s1
• InChIKey: FMYHCOZXFIMWBJ-CLCZQPDDSA-N
• XLogP: 4.92
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate?

The IUPAC name of [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate (CID 172643356) is [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate.

What is the SMILES notation for [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate?

The canonical SMILES for [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)[C@H](O)OP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate?

The InChIKey is FMYHCOZXFIMWBJ-CLCZQPDDSA-N. The full InChI is InChI=1S/C27H53O11P/c1-3-5-7-9-11-12-13-15-17-19-26(31)37-24(22-35-25(30)18-16-14-10-8-6-4-2)27(32)38-39(33,34)36-21-23(29)20-28/h23-24,27-29,32H,3-22H2,1-2H3,(H,33,34)/t23-,24+,27+/m0/s1.

What are the key properties of [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate?

[(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate has a molecular weight of 584.68 g/mol, XLogP of 4.92, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-1-hydroxy-3-nonanoyloxypropan-2-yl] dodecanoate is sourced from PubChem (CID 172643356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).