[(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C15H32NO9P — CID 175703794

IUPAC[(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C15H32NO9P/c1-16(2,3)9-10-23-26(19,20)24-12-13(11-17)25-14(18)7-6-8-15(21-4)22-5/h13,15,17H,6-12H2,1-5H3/t13-/m1/s1
InChIKeyKPRWAWHLOVNEFI-CYBMUJFWSA-N
MW401.39 g/mol
LogP-0.11
Rot. Bonds15

About [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 175703794) has the molecular formula C15H32NO9P and a molecular weight of 401.39 g/mol. Its IUPAC name is [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID175703794
Molecular FormulaC15H32NO9P
Molecular Weight401.39 g/mol
Exact Mass401.18
IUPAC Name[(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C15H32NO9P/c1-16(2,3)9-10-23-26(19,20)24-12-13(11-17)25-14(18)7-6-8-15(21-4)22-5/h13,15,17H,6-12H2,1-5H3/t13-/m1/s1
InChIKeyKPRWAWHLOVNEFI-CYBMUJFWSA-N
XLogP-0.11
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
[(2R)-2-(8-carboxyoctanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 121232640
[(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779495
[3-hydroxy-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 167996238
[2-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134776859
[2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 85212714
2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10112279
(2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 140745517
(3-hexacosoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165222377
(3-pentacosoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165280386
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 175703794) is [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is COC(CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OC.
What is the InChIKey of [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is KPRWAWHLOVNEFI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H32NO9P/c1-16(2,3)9-10-23-26(19,20)24-12-13(11-17)25-14(18)7-6-8-15(21-4)22-5/h13,15,17H,6-12H2,1-5H3/t13-/m1/s1.
What are the key properties of [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 401.39 g/mol, XLogP of -0.11, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5,5-dimethoxypentanoyloxy)-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 175703794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).