[(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate

C42H81O11P — CID 159926136

IUPAC[(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCCC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H81O11P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-41(44)50-37-39(38-52-54(46,47)51-34-30-33-40(43)49-36-35-48-3)53-42(45)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-38H2,1-3H3,(H,46,47)/t39-/m1/s1
InChIKeyNZANRHSYUYWGNU-LDLOPFEMSA-N
MW793.07 g/mol
LogP11.51
Rot. Bonds42

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 159926136) has the molecular formula C42H81O11P and a molecular weight of 793.07 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate
PubChem CID159926136
Molecular FormulaC42H81O11P
Molecular Weight793.07 g/mol
Exact Mass792.55
IUPAC Name[(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCCC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H81O11P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-41(44)50-37-39(38-52-54(46,47)51-34-30-33-40(43)49-36-35-48-3)53-42(45)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-38H2,1-3H3,(H,46,47)/t39-/m1/s1
InChIKeyNZANRHSYUYWGNU-LDLOPFEMSA-N
XLogP11.51
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.07
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate with MolForge

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Related Compounds

azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 134694929
[(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate
CID 166449441
[(2S)-1-[3-aminopropoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate
CID 176746508
[(2S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 176746427
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 75293696
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
CID 101054895
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] octadecanoate
CID 42627604
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexacosanoate
CID 134727705
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate (CID 159926136) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCCC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate?
The InChIKey is NZANRHSYUYWGNU-LDLOPFEMSA-N. The full InChI is InChI=1S/C42H81O11P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31-41(44)50-37-39(38-52-54(46,47)51-34-30-33-40(43)49-36-35-48-3)53-42(45)32-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-38H2,1-3H3,(H,46,47)/t39-/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate?
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 793.07 g/mol, XLogP of 11.51, 42 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 159926136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).