[1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate

C29H57NO7P+ — CID 67938744

IUPAC[1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(COP1(=O)OC2CC[N+](CC)(CC)C2O1)OC(C)=O
InChIInChI=1S/C29H57NO7P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-24-27(35-26(4)31)25-34-38(32)36-28-21-22-30(6-2,7-3)29(28)37-38/h27-29H,5-25H2,1-4H3/q+1
InChIKeyWOXIWJIEVIEYSQ-UHFFFAOYSA-N
MW562.75 g/mol
LogP7.54
Rot. Bonds23

About [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate

[1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate (PubChem CID 67938744) has the molecular formula C29H57NO7P+ and a molecular weight of 562.75 g/mol. Its IUPAC name is [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate
PubChem CID67938744
Molecular FormulaC29H57NO7P+
Molecular Weight562.75 g/mol
Exact Mass562.39
IUPAC Name[1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(COP1(=O)OC2CC[N+](CC)(CC)C2O1)OC(C)=O
InChIInChI=1S/C29H57NO7P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-24-27(35-26(4)31)25-34-38(32)36-28-21-22-30(6-2,7-3)29(28)37-38/h27-29H,5-25H2,1-4H3/q+1
InChIKeyWOXIWJIEVIEYSQ-UHFFFAOYSA-N
XLogP7.54
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate with MolForge

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Related Compounds

[1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] benzoate
CID 67938565
[1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-octadecoxybutan-2-yl] acetate
CID 67938452
[1-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-3-hexadecoxybutan-2-yl] acetate
CID 67938447
[3-[(4,4-dimethyl-2-oxo-5,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaphospholo[4,5-b]pyridin-4-ium-2-yl)oxy]-1-hexadecoxybutan-2-yl] acetate
CID 67938459
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide
CID 19965900
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
[1-hexadecoxy-3-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] acetate iodide
CID 19965898
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide
CID 10259946
(2-acetyloxy-3-hexadecoxypropyl) (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl phosphate
CID 19799073
[1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate
CID 164506053

Frequently Asked Questions

What is the IUPAC name of [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate?
The IUPAC name of [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate (CID 67938744) is [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate.
What is the SMILES notation for [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate?
The canonical SMILES for [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate is CCCCCCCCCCCCCCCCOCC(COP1(=O)OC2CC[N+](CC)(CC)C2O1)OC(C)=O.
What is the InChIKey of [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate?
The InChIKey is WOXIWJIEVIEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO7P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-24-27(35-26(4)31)25-34-38(32)36-28-21-22-30(6-2,7-3)29(28)37-38/h27-29H,5-25H2,1-4H3/q+1.
What are the key properties of [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate?
[1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate has a molecular weight of 562.75 g/mol, XLogP of 7.54, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4,4-diethyl-2-oxo-3a,5,6,6a-tetrahydro-[1,3,2]dioxaphospholo[4,5-b]pyrrol-4-ium-2-yl)oxy]-3-hexadecoxypropan-2-yl] acetate is sourced from PubChem (CID 67938744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).