[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate

C35H69O10P — CID 134756947

IUPAC[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C35H69O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-34(38)42-30-33(31-44-46(40,41)43-29-32(37)28-36)45-35(39)27-25-23-20-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,40,41)/t32-,33-/m1/s1
InChIKeyOYOFUXFICRHIOS-CZNDPXEESA-N
MW680.90 g/mol
LogP8.72
Rot. Bonds35

About [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate

[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate (PubChem CID 134756947) has the molecular formula C35H69O10P and a molecular weight of 680.90 g/mol. Its IUPAC name is [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate.

Molecular Properties

Compound Name[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate
PubChem CID134756947
Molecular FormulaC35H69O10P
Molecular Weight680.90 g/mol
Exact Mass680.46
IUPAC Name[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C35H69O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-34(38)42-30-33(31-44-46(40,41)43-29-32(37)28-36)45-35(39)27-25-23-20-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,40,41)/t32-,33-/m1/s1
InChIKeyOYOFUXFICRHIOS-CZNDPXEESA-N
XLogP8.72
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 58.72
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'}

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Related Compounds

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
CID 52927112
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
CID 42627672
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate?
The IUPAC name of [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate (CID 134756947) is [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate.
What is the SMILES notation for [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate?
The canonical SMILES for [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)CO)OC(=O)CCCCCCCCC.
What is the InChIKey of [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate?
The InChIKey is OYOFUXFICRHIOS-CZNDPXEESA-N. The full InChI is InChI=1S/C35H69O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-34(38)42-30-33(31-44-46(40,41)43-29-32(37)28-36)45-35(39)27-25-23-20-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,40,41)/t32-,33-/m1/s1.
What are the key properties of [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate?
[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate has a molecular weight of 680.90 g/mol, XLogP of 8.72, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate is sourced from PubChem (CID 134756947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).