[1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate

C37H69O13P — CID 138238058

About [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate

[1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 138238058) has the molecular formula C37H69O13P and a molecular weight of 752.92 g/mol. Its IUPAC name is [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 138238058
• Molecular Formula: C37H69O13P
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.45
• IUPAC Name: [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C37H69O13P/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/h14-15,29,32-37,40-44H,3-13,16-28H2,1-2H3,(H,45,46)/b15-14-
• InChIKey: PPQNYKQFHJUKMM-PFONDFGASA-N
• XLogP: 5.94
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	5.94
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 [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 138238058) is [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is PPQNYKQFHJUKMM-PFONDFGASA-N. The full InChI is InChI=1S/C37H69O13P/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/h14-15,29,32-37,40-44H,3-13,16-28H2,1-2H3,(H,45,46)/b15-14-.

What are the key properties of [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

[1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 752.92 g/mol, XLogP of 5.94, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-decanoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138238058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).