(2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate

C26H48NO7PS — CID 57030554

IUPAC(2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC1OCC(COP(=O)(O)OCCn2ccsc2=O)O1
InChIInChI=1S/C26H48NO7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-31-22-24(34-25)23-33-35(29,30)32-20-18-27-19-21-36-26(27)28/h19,21,24-25H,2-18,20,22-23H2,1H3,(H,29,30)
InChIKeyLVFZTZSLEXEBNR-UHFFFAOYSA-N
MW549.71 g/mol
LogP7.05
Rot. Bonds23

About (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate

(2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate (PubChem CID 57030554) has the molecular formula C26H48NO7PS and a molecular weight of 549.71 g/mol. Its IUPAC name is (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate.

Molecular Properties

Compound Name(2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate
PubChem CID57030554
Molecular FormulaC26H48NO7PS
Molecular Weight549.71 g/mol
Exact Mass549.29
IUPAC Name(2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC1OCC(COP(=O)(O)OCCn2ccsc2=O)O1
InChIInChI=1S/C26H48NO7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-31-22-24(34-25)23-33-35(29,30)32-20-18-27-19-21-36-26(27)28/h19,21,24-25H,2-18,20,22-23H2,1H3,(H,29,30)
InChIKeyLVFZTZSLEXEBNR-UHFFFAOYSA-N
XLogP7.05
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 57.05
H-Bond Donors ≤ 51
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

[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 91936393
[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 58758375
[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane
CID 58758371
[(2R)-3-[hydroxy-[(2-pentyl-1,3-dioxolan-4-yl)methoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 150505870
2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
CID 10347218
[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane
CID 91936388
(2-pentadecyl-1,3-dioxolan-4-yl)methoxymethanol
CID 123535578
methyl 2-[[(2S)-2-heptyl-1,3-dioxolan-4-yl]methoxy]acetate
CID 171064920
6-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]hexan-1-ol
CID 23042923
dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane
CID 58758385
3-[7-[[(2R,4R)-2-pentadecyl-1,3-dioxolan-4-yl]methoxy]heptyl]-1,3-thiazol-3-ium
CID 88528061
3-[5-[(2-heptadecyl-1,3-dioxolan-4-yl)methoxy]pentyl]-1,3-thiazol-3-ium
CID 19983307

Frequently Asked Questions

What is the IUPAC name of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate?
The IUPAC name of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate (CID 57030554) is (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate.
What is the SMILES notation for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate?
The canonical SMILES for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate is CCCCCCCCCCCCCCCCCC1OCC(COP(=O)(O)OCCn2ccsc2=O)O1.
What is the InChIKey of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate?
The InChIKey is LVFZTZSLEXEBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48NO7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-31-22-24(34-25)23-33-35(29,30)32-20-18-27-19-21-36-26(27)28/h19,21,24-25H,2-18,20,22-23H2,1H3,(H,29,30).
What are the key properties of (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate?
(2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate has a molecular weight of 549.71 g/mol, XLogP of 7.05, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecyl-1,3-dioxolan-4-yl)methyl 2-(2-oxo-1,3-thiazol-3-yl)ethyl hydrogen phosphate is sourced from PubChem (CID 57030554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).