[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate

C37H69O11P — CID 156973941

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate (PubChem CID 156973941) has the molecular formula C37H69O11P and a molecular weight of 720.92 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate
• PubChem CID: 156973941
• Molecular Formula: C37H69O11P
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.46
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate
• SMILES: CCCCCC1OC1C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C37H69O11P/c1-4-6-17-23-34-35(48-34)24-19-14-9-7-8-10-15-20-25-36(40)44-29-33(30-46-49(42,43)45-28-32(39)27-38)47-37(41)26-21-16-12-11-13-18-22-31(3)5-2/h14,19,31-35,38-39H,4-13,15-18,20-30H2,1-3H3,(H,42,43)/b19-14-/t31?,32-,33+,34?,35?/m0/s1
• InChIKey: YYTUQQYDQXMWMN-VPQULCGCSA-N
• XLogP: 8.12
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate (CID 156973941) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate is CCCCCC1OC1C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate?

The InChIKey is YYTUQQYDQXMWMN-VPQULCGCSA-N. The full InChI is InChI=1S/C37H69O11P/c1-4-6-17-23-34-35(48-34)24-19-14-9-7-8-10-15-20-25-36(40)44-29-33(30-46-49(42,43)45-28-32(39)27-38)47-37(41)26-21-16-12-11-13-18-22-31(3)5-2/h14,19,31-35,38-39H,4-13,15-18,20-30H2,1-3H3,(H,42,43)/b19-14-/t31?,32-,33+,34?,35?/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate has a molecular weight of 720.92 g/mol, XLogP of 8.12, 34 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 10-methyldodecanoate is sourced from PubChem (CID 156973941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).