[(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

C37H65O13P — CID 134719335

About [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate

[(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (PubChem CID 134719335) has the molecular formula C37H65O13P and a molecular weight of 748.89 g/mol. Its IUPAC name is [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• PubChem CID: 134719335
• Molecular Formula: C37H65O13P
• Molecular Weight: 748.89 g/mol
• Exact Mass: 748.42
• IUPAC Name: [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C37H65O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(39)49-29(27-47-30(38)25-23-21-19-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h5,7,11-12,14-15,29,32-37,40-44H,3-4,6,8-10,13,16-28H2,1-2H3,(H,45,46)/b7-5+,12-11+,15-14+/t29-,32?,33-,34?,35?,36?,37?/m1/s1
• InChIKey: ASEVREDTTLPUEE-QDNLRTRTSA-N
• XLogP: 5.49
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	748.89
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate (CID 134719335) is [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

The InChIKey is ASEVREDTTLPUEE-QDNLRTRTSA-N. The full InChI is InChI=1S/C37H65O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(39)49-29(27-47-30(38)25-23-21-19-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h5,7,11-12,14-15,29,32-37,40-44H,3-4,6,8-10,13,16-28H2,1-2H3,(H,45,46)/b7-5+,12-11+,15-14+/t29-,32?,33-,34?,35?,36?,37?/m1/s1.

What are the key properties of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate?

[(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate has a molecular weight of 748.89 g/mol, XLogP of 5.49, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (9E,12E,15E)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 134719335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).