[(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

C32H63O9P — CID 71771285

IUPAC[(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H63O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(34)38-27-30(28-39-42(36,37)40-29-33)41-32(35)26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3,(H,36,37)/t30-/m1/s1
InChIKeyUGEMOXSENATQHL-SSEXGKCCSA-N
MW622.82 g/mol
LogP8.93
Rot. Bonds32

About [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

[(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 71771285) has the molecular formula C32H63O9P and a molecular weight of 622.82 g/mol. Its IUPAC name is [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID71771285
Molecular FormulaC32H63O9P
Molecular Weight622.82 g/mol
Exact Mass622.42
IUPAC Name[(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCO)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H63O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(34)38-27-30(28-39-42(36,37)40-29-33)41-32(35)26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3,(H,36,37)/t30-/m1/s1
InChIKeyUGEMOXSENATQHL-SSEXGKCCSA-N
XLogP8.93
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.82
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 138165502
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
CID 138212550
[1-dodecanoyloxy-3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 138245698
[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 138286003
[1-hexadecanoyloxy-3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] docosanoate
CID 138305717
[3-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] icosanoate
CID 138204596
[1-[(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 138151127
[1-dodecanoyloxy-3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] docosanoate
CID 138217374
[1-dodecanoyloxy-3-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxypropan-2-yl] icosanoate
CID 138257877
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate (CID 71771285) is [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCO)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is UGEMOXSENATQHL-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H63O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(34)38-27-30(28-39-42(36,37)40-29-33)41-32(35)26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3,(H,36,37)/t30-/m1/s1.
What are the key properties of [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate?
[(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 622.82 g/mol, XLogP of 8.93, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[hydroxy(hydroxymethoxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 71771285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).