[2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H82NO11P — CID 138150313

IUPAC[2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\CC(/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)OO
InChIInChI=1S/C46H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-28-35-52-38-41(39-54-59(50,51)53-36-34-47(3,4)5)55-46(48)31-27-23-22-26-30-42-43(45-37-44(42)57-58-45)33-32-40(56-49)29-25-9-7-2/h9,15-16,22,25-26,32-33,40-45H,6-8,10-14,17-21,23-24,27-31,34-39H2,1-5H3,(H-,49,50,51)/b16-15-,25-9-,26-22-,33-32+
InChIKeyFCZCKBZSRUWMFG-KGCICEIGSA-N
MW856.13 g/mol
LogP10.38
Rot. Bonds38

About [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138150313) has the molecular formula C46H82NO11P and a molecular weight of 856.13 g/mol. Its IUPAC name is [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138150313
Molecular FormulaC46H82NO11P
Molecular Weight856.13 g/mol
Exact Mass855.56
IUPAC Name[2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\CC(/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)OO
InChIInChI=1S/C46H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-28-35-52-38-41(39-54-59(50,51)53-36-34-47(3,4)5)55-46(48)31-27-23-22-26-30-42-43(45-37-44(42)57-58-45)33-32-40(56-49)29-25-9-7-2/h9,15-16,22,25-26,32-33,40-45H,6-8,10-14,17-21,23-24,27-31,34-39H2,1-5H3,(H-,49,50,51)/b16-15-,25-9-,26-22-,33-32+
InChIKeyFCZCKBZSRUWMFG-KGCICEIGSA-N
XLogP10.38
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.13
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

2-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138160482
[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138260812
[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165273811
[2-[(5E,9Z)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138256843
[3-henicosoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165300645
[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165305024
[3-dodecoxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165224975
[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165265111
[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165296655
[2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165302961
[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165248133
[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138184423

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138150313) is [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\CC(/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)OO.
What is the InChIKey of [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is FCZCKBZSRUWMFG-KGCICEIGSA-N. The full InChI is InChI=1S/C46H82NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-24-28-35-52-38-41(39-54-59(50,51)53-36-34-47(3,4)5)55-46(48)31-27-23-22-26-30-42-43(45-37-44(42)57-58-45)33-32-40(56-49)29-25-9-7-2/h9,15-16,22,25-26,32-33,40-45H,6-8,10-14,17-21,23-24,27-31,34-39H2,1-5H3,(H-,49,50,51)/b16-15-,25-9-,26-22-,33-32+.
What are the key properties of [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 856.13 g/mol, XLogP of 10.38, 38 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138150313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).