[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate

C26H51O10P — CID 138210937

IUPAC[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(C)=O
InChIInChI=1S/C26H51O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(30)36-25(20-28)22-34-37(31,32)33-21-24(19-27)35-23(2)29/h24-25,27-28H,3-22H2,1-2H3,(H,31,32)
InChIKeyMJKOEJICXPUJBE-UHFFFAOYSA-N
MW554.66 g/mol
LogP5.21
Rot. Bonds26

About [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate

[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate (PubChem CID 138210937) has the molecular formula C26H51O10P and a molecular weight of 554.66 g/mol. Its IUPAC name is [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate
PubChem CID138210937
Molecular FormulaC26H51O10P
Molecular Weight554.66 g/mol
Exact Mass554.32
IUPAC Name[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(C)=O
InChIInChI=1S/C26H51O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(30)36-25(20-28)22-34-37(31,32)33-21-24(19-27)35-23(2)29/h24-25,27-28H,3-22H2,1-2H3,(H,31,32)
InChIKeyMJKOEJICXPUJBE-UHFFFAOYSA-N
XLogP5.21
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate
CID 138255271
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentacosanoate
CID 138184940
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 122371171

Frequently Asked Questions

What is the IUPAC name of [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate?
The IUPAC name of [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate (CID 138210937) is [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate.
What is the SMILES notation for [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate?
The canonical SMILES for [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(C)=O.
What is the InChIKey of [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate?
The InChIKey is MJKOEJICXPUJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(30)36-25(20-28)22-34-37(31,32)33-21-24(19-27)35-23(2)29/h24-25,27-28H,3-22H2,1-2H3,(H,31,32).
What are the key properties of [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate?
[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate has a molecular weight of 554.66 g/mol, XLogP of 5.21, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate is sourced from PubChem (CID 138210937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).