[1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate

C44H87O8P — CID 138293233

IUPAC[1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC
InChIInChI=1S/C44H87O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49-3)40-50-43(45)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,47,48)
InChIKeyWYHPWMGPJRDAJO-UHFFFAOYSA-N
MW775.15 g/mol
LogP14.29
Rot. Bonds43

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate (PubChem CID 138293233) has the molecular formula C44H87O8P and a molecular weight of 775.15 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
PubChem CID138293233
Molecular FormulaC44H87O8P
Molecular Weight775.15 g/mol
Exact Mass774.61
IUPAC Name[1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC
InChIInChI=1S/C44H87O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49-3)40-50-43(45)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,47,48)
InChIKeyWYHPWMGPJRDAJO-UHFFFAOYSA-N
XLogP14.29
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.15
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] hexacosanoate
CID 138264912
[1-docosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] heptacosanoate
CID 138206831
[1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138300655
[1-[hydroxy(methoxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-henicos-11-enoate
CID 138206003
[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] tetracosanoate
CID 138196768
[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138220791
[(2R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 46891816
[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (Z)-icos-11-enoate
CID 138229836
[1-[hydroxy(methoxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138316150
[1-[(Z)-docos-13-enoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138197150
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 138233693

Frequently Asked Questions

What is the IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate?
The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate (CID 138293233) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC.
What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate?
The InChIKey is WYHPWMGPJRDAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87O8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49-3)40-50-43(45)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,47,48).
What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate?
[1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate has a molecular weight of 775.15 g/mol, XLogP of 14.29, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 138293233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).