[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate

C26H51O10P — CID 42627672

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C26H51O10P/c1-3-5-7-9-10-11-12-14-16-18-26(30)36-24(21-33-25(29)17-15-13-8-6-4-2)22-35-37(31,32)34-20-23(28)19-27/h23-24,27-28H,3-22H2,1-2H3,(H,31,32)/t23-,24+/m0/s1
InChIKeyVRAFPHCFGQJQID-BJKOFHAPSA-N
MW554.66 g/mol
LogP5.21
Rot. Bonds26

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate (PubChem CID 42627672) has the molecular formula C26H51O10P and a molecular weight of 554.66 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
PubChem CID42627672
Molecular FormulaC26H51O10P
Molecular Weight554.66 g/mol
Exact Mass554.32
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C26H51O10P/c1-3-5-7-9-10-11-12-14-16-18-26(30)36-24(21-33-25(29)17-15-13-8-6-4-2)22-35-37(31,32)34-20-23(28)19-27/h23-24,27-28H,3-22H2,1-2H3,(H,31,32)/t23-,24+/m0/s1
InChIKeyVRAFPHCFGQJQID-BJKOFHAPSA-N
XLogP5.21
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate with MolForge

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Related Compounds

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
CID 52927112
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52926972
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 133032396
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexadecanoate
CID 5327040
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] henicosanoate
CID 75960078
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] dodecanoate
CID 138315699
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138147755
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 133031975
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tricosanoate
CID 134778211
[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate
CID 134756947

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate (CID 42627672) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate?
The InChIKey is VRAFPHCFGQJQID-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H51O10P/c1-3-5-7-9-10-11-12-14-16-18-26(30)36-24(21-33-25(29)17-15-13-8-6-4-2)22-35-37(31,32)34-20-23(28)19-27/h23-24,27-28H,3-22H2,1-2H3,(H,31,32)/t23-,24+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate has a molecular weight of 554.66 g/mol, XLogP of 5.21, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate is sourced from PubChem (CID 42627672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).