[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate

C21H35O7P-2 — CID 71627244

IUPAC[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C21H37O7P/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/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-,13-12-/t20-/m1/s1
InChIKeyKWFUSJZUJLGPTO-ZJVPVJIZSA-L
MW430.48 g/mol
LogP3.33
Rot. Bonds18

About [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate

[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate (PubChem CID 71627244) has the molecular formula C21H35O7P-2 and a molecular weight of 430.48 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate
PubChem CID71627244
Molecular FormulaC21H35O7P-2
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
InChIInChI=1S/C21H37O7P/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/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-,13-12-/t20-/m1/s1
InChIKeyKWFUSJZUJLGPTO-ZJVPVJIZSA-L
XLogP3.33
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-3-[(E)-octadec-11-enoyl]oxypropyl] phosphate
CID 129320279
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-hydroxypropyl] phosphate
CID 146036944
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 165252014
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
CID 165192410
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
CID 165283233
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165184748
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate
CID 71296162
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
CID 165281633

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate?
The IUPAC name of [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate (CID 71627244) is [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate.
What is the SMILES notation for [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate?
The canonical SMILES for [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-].
What is the InChIKey of [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate?
The InChIKey is KWFUSJZUJLGPTO-ZJVPVJIZSA-L. The full InChI is InChI=1S/C21H37O7P/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/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-,13-12-/t20-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate?
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate has a molecular weight of 430.48 g/mol, XLogP of 3.33, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate is sourced from PubChem (CID 71627244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).