[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate

C26H55O8P — CID 52927460

IUPAC[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C26H55O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-22-26(29)24-34-35(30,31)33-23-25(28)21-27/h25-29H,2-24H2,1H3,(H,30,31)/t25-,26+/m0/s1
InChIKeyHZOWMFFMQBPFBK-IZZNHLLZSA-N
MW526.69 g/mol
LogP5.89
Rot. Bonds28

About [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate

[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate (PubChem CID 52927460) has the molecular formula C26H55O8P and a molecular weight of 526.69 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
PubChem CID52927460
Molecular FormulaC26H55O8P
Molecular Weight526.69 g/mol
Exact Mass526.36
IUPAC Name[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C26H55O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-22-26(29)24-34-35(30,31)33-23-25(28)21-27/h25-29H,2-24H2,1H3,(H,30,31)/t25-,26+/m0/s1
InChIKeyHZOWMFFMQBPFBK-IZZNHLLZSA-N
XLogP5.89
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
2,3-dihydroxypropyl 2-tetradecoxyethyl hydrogen phosphate
CID 118891613
2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate
CID 165219064
2,3-dihydroxypropyl [2-hydroxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] hydrogen phosphate
CID 165215305
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] tridecanoate
CID 165286433
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate
CID 165335136
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate
CID 165181796
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] pentadecanoate
CID 165317194
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-dodecoxypropan-2-yl] tetracosanoate
CID 165332163

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate (CID 52927460) is [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate?
The InChIKey is HZOWMFFMQBPFBK-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H55O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-22-26(29)24-34-35(30,31)33-23-25(28)21-27/h25-29H,2-24H2,1H3,(H,30,31)/t25-,26+/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate?
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate has a molecular weight of 526.69 g/mol, XLogP of 5.89, 28 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate is sourced from PubChem (CID 52927460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).