[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate

C19H39O9P — CID 42607482

IUPAC[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C19H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-19(23)26-14-18(22)16-28-29(24,25)27-15-17(21)13-20/h17-18,20-22H,2-16H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyAEHBULVOYJOBBW-ZWKOTPCHSA-N
MW442.49 g/mol
LogP2.69
Rot. Bonds20

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate (PubChem CID 42607482) has the molecular formula C19H39O9P and a molecular weight of 442.49 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate.

Molecular Properties

Compound Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
PubChem CID42607482
Molecular FormulaC19H39O9P
Molecular Weight442.49 g/mol
Exact Mass442.23
IUPAC Name[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C19H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-19(23)26-14-18(22)16-28-29(24,25)27-15-17(21)13-20/h17-18,20-22H,2-16H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyAEHBULVOYJOBBW-ZWKOTPCHSA-N
XLogP2.69
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.69
H-Bond Donors ≤ 54
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
[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-(2-hydroxy-3-octadecanoyloxypropoxy)phosphoryl]oxypropoxy]phosphoryl]oxypropyl] tetracosanoate
CID 165275592
azane;[2-hydroxy-3-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 131675299
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-icos-11-enoate
CID 138147046
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 52927445
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 138295389
3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
CID 130351819
[(2R)-2-hydroxy-3-[hydroxy(2-hydroxypropoxy)phosphoryl]oxypropyl] tetradecanoate
CID 134310018
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 8-(2-octylcyclopropyl)octanoate
CID 154573405
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] octadecanoate
CID 52927205
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] nonanoate
CID 162679656
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] heptadecanoate
CID 52927161

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate?
The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate (CID 42607482) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate.
What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate?
The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate is CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate?
The InChIKey is AEHBULVOYJOBBW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-19(23)26-14-18(22)16-28-29(24,25)27-15-17(21)13-20/h17-18,20-22H,2-16H2,1H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate?
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate has a molecular weight of 442.49 g/mol, XLogP of 2.69, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate is sourced from PubChem (CID 42607482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).