[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate

C35H69O8P — CID 175855970

IUPAC[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OP(=O)(OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(38)42-44(40,41-32-33(37)31-36)43-35(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-37H,3-32H2,1-2H3/t33-/m1/s1
InChIKeyMUTBAHZLZZSURO-MGBGTMOVSA-N
MW648.90 g/mol
LogP10.51
Rot. Bonds34

About [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate

[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate (PubChem CID 175855970) has the molecular formula C35H69O8P and a molecular weight of 648.90 g/mol. Its IUPAC name is [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate.

Molecular Properties

Compound Name[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate
PubChem CID175855970
Molecular FormulaC35H69O8P
Molecular Weight648.90 g/mol
Exact Mass648.47
IUPAC Name[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OP(=O)(OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(38)42-44(40,41-32-33(37)31-36)43-35(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-37H,3-32H2,1-2H3/t33-/m1/s1
InChIKeyMUTBAHZLZZSURO-MGBGTMOVSA-N
XLogP10.51
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
di(octanoyloxy)phosphoryl octanoate
CID 57032543
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl methyl 5-oxodocosyl phosphate
CID 167279667
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 90659369
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 20843305

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate?
The IUPAC name of [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate (CID 175855970) is [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate.
What is the SMILES notation for [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate?
The canonical SMILES for [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OP(=O)(OC[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate?
The InChIKey is MUTBAHZLZZSURO-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(38)42-44(40,41-32-33(37)31-36)43-35(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-37H,3-32H2,1-2H3/t33-/m1/s1.
What are the key properties of [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate?
[[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate has a molecular weight of 648.90 g/mol, XLogP of 10.51, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2,3-dihydroxypropoxy]-hexadecanoyloxyphosphoryl] hexadecanoate is sourced from PubChem (CID 175855970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).