disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate

C21H37Na2O9PS — CID 59520923

IUPACdisodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate
SMILESCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H39O9PS.2Na/c1-3-4-5-7-11-14-21(24)30-19(17-29-31(25,26)27)16-28-20(23)13-10-8-6-9-12-15-32-18(2)22;;/h19H,3-17H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2/t19-;;/m0../s1
InChIKeyMFXYUBRWEMFBPE-TXEPZDRESA-L
MW542.54 g/mol
LogP-2.72
Rot. Bonds20

About disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate

disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate (PubChem CID 59520923) has the molecular formula C21H37Na2O9PS and a molecular weight of 542.54 g/mol. Its IUPAC name is disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate
PubChem CID59520923
Molecular FormulaC21H37Na2O9PS
Molecular Weight542.54 g/mol
Exact Mass542.17
IUPAC Namedisodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate
SMILESCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C21H39O9PS.2Na/c1-3-4-5-7-11-14-21(24)30-19(17-29-31(25,26)27)16-28-20(23)13-10-8-6-9-12-15-32-18(2)22;;/h19H,3-17H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2/t19-;;/m0../s1
InChIKeyMFXYUBRWEMFBPE-TXEPZDRESA-L
XLogP-2.72
TPSA142.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
CID 59522191
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522015
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520840
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 15-acetylsulfanylpentadecanoate
CID 59521215
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 16-acetylsulfanylhexadecanoate
CID 59521504
[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate
CID 59522011
[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 173477906
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 10940978
[(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate
CID 89019843

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate (CID 59520923) is disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate is CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate?
The InChIKey is MFXYUBRWEMFBPE-TXEPZDRESA-L. The full InChI is InChI=1S/C21H39O9PS.2Na/c1-3-4-5-7-11-14-21(24)30-19(17-29-31(25,26)27)16-28-20(23)13-10-8-6-9-12-15-32-18(2)22;;/h19H,3-17H2,1-2H3,(H2,25,26,27);;/q;2*+1/p-2/t19-;;/m0../s1.
What are the key properties of disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate?
disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate has a molecular weight of 542.54 g/mol, XLogP of -2.72, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate is sourced from PubChem (CID 59520923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).