[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate

C21H41O10P — CID 138255271

IUPAC[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(C)=O
InChIInChI=1S/C21H41O10P/c1-3-4-5-6-7-8-9-10-11-12-13-21(25)31-20(15-23)17-29-32(26,27)28-16-19(14-22)30-18(2)24/h19-20,22-23H,3-17H2,1-2H3,(H,26,27)
InChIKeyRQZPALBNTLWEOB-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.26
Rot. Bonds21

About [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate

[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate (PubChem CID 138255271) has the molecular formula C21H41O10P and a molecular weight of 484.52 g/mol. Its IUPAC name is [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate.

Molecular Properties

Compound Name[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate
PubChem CID138255271
Molecular FormulaC21H41O10P
Molecular Weight484.52 g/mol
Exact Mass484.24
IUPAC Name[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(C)=O
InChIInChI=1S/C21H41O10P/c1-3-4-5-6-7-8-9-10-11-12-13-21(25)31-20(15-23)17-29-32(26,27)28-16-19(14-22)30-18(2)24/h19-20,22-23H,3-17H2,1-2H3,(H,26,27)
InChIKeyRQZPALBNTLWEOB-UHFFFAOYSA-N
XLogP3.26
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.26
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

[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] octadecanoate
CID 138210937
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[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-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentacosanoate
CID 138184940
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 122371171

Frequently Asked Questions

What is the IUPAC name of [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate?
The IUPAC name of [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate (CID 138255271) is [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate.
What is the SMILES notation for [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate?
The canonical SMILES for [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate is CCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(C)=O.
What is the InChIKey of [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate?
The InChIKey is RQZPALBNTLWEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41O10P/c1-3-4-5-6-7-8-9-10-11-12-13-21(25)31-20(15-23)17-29-32(26,27)28-16-19(14-22)30-18(2)24/h19-20,22-23H,3-17H2,1-2H3,(H,26,27).
What are the key properties of [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate?
[1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate has a molecular weight of 484.52 g/mol, XLogP of 3.26, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-acetyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tridecanoate is sourced from PubChem (CID 138255271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).