[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate

C21H41O7P — CID 91252754

IUPAC[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate
SMILESCCCCCC=CCC=CCCCCCCCC(O)OC[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C21H41O7P/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/h6-7,9-10,20-23H,2-5,8,11-19H2,1H3,(H2,24,25,26)/t20-,21?/m1/s1
InChIKeyNFKZPUSDTIVIKP-VQCQRNETSA-N
MW436.53 g/mol
LogP4.61
Rot. Bonds20

About [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate

[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate (PubChem CID 91252754) has the molecular formula C21H41O7P and a molecular weight of 436.53 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate
PubChem CID91252754
Molecular FormulaC21H41O7P
Molecular Weight436.53 g/mol
Exact Mass436.26
IUPAC Name[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate
SMILESCCCCCC=CCC=CCCCCCCCC(O)OC[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C21H41O7P/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/h6-7,9-10,20-23H,2-5,8,11-19H2,1H3,(H2,24,25,26)/t20-,21?/m1/s1
InChIKeyNFKZPUSDTIVIKP-VQCQRNETSA-N
XLogP4.61
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2R)-2-hydroxy-3-[(5Z,8Z)-1-hydroxytetradeca-5,8-dienoxy]propyl] dihydrogen phosphate
CID 126725941
[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
CID 58185637
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[(2R)-2-hydroxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] propanoate
CID 161370110
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
CID 173209111
[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]hexadecyl] dihydrogen phosphate
CID 134727986
[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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate (CID 91252754) is [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate is CCCCCC=CCC=CCCCCCCCC(O)OC[C@@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate?
The InChIKey is NFKZPUSDTIVIKP-VQCQRNETSA-N. The full InChI is InChI=1S/C21H41O7P/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/h6-7,9-10,20-23H,2-5,8,11-19H2,1H3,(H2,24,25,26)/t20-,21?/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate?
[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate has a molecular weight of 436.53 g/mol, XLogP of 4.61, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate is sourced from PubChem (CID 91252754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).