sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate

C21H42NaO7P — CID 101184896

IUPACsodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])O.[Na+]
InChIInChI=1S/C21H43O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h20,22H,2-19H2,1H3,(H2,24,25,26);/q;+1/p-1/t20-;/m1./s1
InChIKeyYJQFVAZHPIBPHN-VEIFNGETSA-M
MW460.52 g/mol
LogP1.63
Rot. Bonds21

About sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate

sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate (PubChem CID 101184896) has the molecular formula C21H42NaO7P and a molecular weight of 460.52 g/mol. Its IUPAC name is sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate
PubChem CID101184896
Molecular FormulaC21H42NaO7P
Molecular Weight460.52 g/mol
Exact Mass460.26
IUPAC Namesodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])O.[Na+]
InChIInChI=1S/C21H43O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h20,22H,2-19H2,1H3,(H2,24,25,26);/q;+1/p-1/t20-;/m1./s1
InChIKeyYJQFVAZHPIBPHN-VEIFNGETSA-M
XLogP1.63
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

sodium [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] hydrogen phosphate
CID 101184897
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate
CID 71296162
azanium [(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropyl] hydrogen phosphate
CID 5283532
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
disodium;(3-dodecanoyloxy-2-hydroxypropyl) phosphate;propane-1,2,3-triol
CID 174684691
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate
CID 129320279
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
CID 146036944
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658

Frequently Asked Questions

What is the IUPAC name of sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate?
The IUPAC name of sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate (CID 101184896) is sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate.
What is the SMILES notation for sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate?
The canonical SMILES for sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])O.[Na+].
What is the InChIKey of sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate?
The InChIKey is YJQFVAZHPIBPHN-VEIFNGETSA-M. The full InChI is InChI=1S/C21H43O7P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26;/h20,22H,2-19H2,1H3,(H2,24,25,26);/q;+1/p-1/t20-;/m1./s1.
What are the key properties of sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate?
sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate has a molecular weight of 460.52 g/mol, XLogP of 1.63, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate is sourced from PubChem (CID 101184896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).