[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate

C20H41O9P — CID 90659369

IUPAC[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyNHYJQQUDLXESED-RBUKOAKNSA-N
MW456.51 g/mol
LogP3.08
Rot. Bonds21

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

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate (PubChem CID 90659369) has the molecular formula C20H41O9P and a molecular weight of 456.51 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
PubChem CID90659369
Molecular FormulaC20H41O9P
Molecular Weight456.51 g/mol
Exact Mass456.25
IUPAC Name[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](O)CO
InChIInChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyNHYJQQUDLXESED-RBUKOAKNSA-N
XLogP3.08
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.08
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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 15706014
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate
CID 20843305
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentacosanoate
CID 138184940
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate?
The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate (CID 90659369) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](O)CO.
What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate?
The InChIKey is NHYJQQUDLXESED-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate?
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate has a molecular weight of 456.51 g/mol, XLogP of 3.08, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 90659369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).