[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate

C26H49O9PS — CID 173477906

IUPAC[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCSC(C)=O)COP(=O)(O)O
InChIInChI=1S/C26H49O9PS/c1-3-4-5-6-7-8-9-10-12-16-19-26(29)35-24(22-34-36(30,31)32)21-33-25(28)18-15-13-11-14-17-20-37-23(2)27/h24H,3-22H2,1-2H3,(H2,30,31,32)/t24-/m1/s1
InChIKeyMBTABAFRXFJZBO-XMMPIXPASA-N
MW568.71 g/mol
LogP6.48
Rot. Bonds25

About [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate

[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate (PubChem CID 173477906) has the molecular formula C26H49O9PS and a molecular weight of 568.71 g/mol. Its IUPAC name is [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate.

Molecular Properties

Compound Name[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
PubChem CID173477906
Molecular FormulaC26H49O9PS
Molecular Weight568.71 g/mol
Exact Mass568.28
IUPAC Name[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCSC(C)=O)COP(=O)(O)O
InChIInChI=1S/C26H49O9PS/c1-3-4-5-6-7-8-9-10-12-16-19-26(29)35-24(22-34-36(30,31)32)21-33-25(28)18-15-13-11-14-17-20-37-23(2)27/h24H,3-22H2,1-2H3,(H2,30,31,32)/t24-/m1/s1
InChIKeyMBTABAFRXFJZBO-XMMPIXPASA-N
XLogP6.48
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate
CID 59522011
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 16-acetylsulfanylhexadecanoate
CID 59521504
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 15-acetylsulfanylpentadecanoate
CID 59521215
disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
CID 59522191
dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 160909307
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522015
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520840
disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520923
(1-heptanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 138128711
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) pentacosanoate
CID 133021328
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate?
The IUPAC name of [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate (CID 173477906) is [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate.
What is the SMILES notation for [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate?
The canonical SMILES for [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate is CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCSC(C)=O)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate?
The InChIKey is MBTABAFRXFJZBO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H49O9PS/c1-3-4-5-6-7-8-9-10-12-16-19-26(29)35-24(22-34-36(30,31)32)21-33-25(28)18-15-13-11-14-17-20-37-23(2)27/h24H,3-22H2,1-2H3,(H2,30,31,32)/t24-/m1/s1.
What are the key properties of [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate?
[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate has a molecular weight of 568.71 g/mol, XLogP of 6.48, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate is sourced from PubChem (CID 173477906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).