2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate

C26H58O16P4S2 — CID 153472236

IUPAC2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate
SMILESCC(C)(C)COP(=O)(O)OCCOP(=O)(O)OCCCCCCSSCCCCCCOP(=O)(O)OCCOP(=O)(O)OCC(C)(C)C
InChIInChI=1S/C26H58O16P4S2/c1-25(2,3)23-41-45(31,32)39-19-17-37-43(27,28)35-15-11-7-9-13-21-47-48-22-14-10-8-12-16-36-44(29,30)38-18-20-40-46(33,34)42-24-26(4,5)6/h7-24H2,1-6H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyFXVSBWORFJMYNO-UHFFFAOYSA-N
MW814.76 g/mol
LogP8.12
Rot. Bonds31

About 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate

2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate (PubChem CID 153472236) has the molecular formula C26H58O16P4S2 and a molecular weight of 814.76 g/mol. Its IUPAC name is 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate.

Molecular Properties

Compound Name2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate
PubChem CID153472236
Molecular FormulaC26H58O16P4S2
Molecular Weight814.76 g/mol
Exact Mass814.21
IUPAC Name2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate
SMILESCC(C)(C)COP(=O)(O)OCCOP(=O)(O)OCCCCCCSSCCCCCCOP(=O)(O)OCCOP(=O)(O)OCC(C)(C)C
InChIInChI=1S/C26H58O16P4S2/c1-25(2,3)23-41-45(31,32)39-19-17-37-43(27,28)35-15-11-7-9-13-21-47-48-22-14-10-8-12-16-36-44(29,30)38-18-20-40-46(33,34)42-24-26(4,5)6/h7-24H2,1-6H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyFXVSBWORFJMYNO-UHFFFAOYSA-N
XLogP8.12
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.76
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 2-(2-methoxyethoxy)ethyl hydrogen phosphate
CID 87720487
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate
CID 158363814
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate?
The IUPAC name of 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate (CID 153472236) is 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate.
What is the SMILES notation for 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate?
The canonical SMILES for 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate is CC(C)(C)COP(=O)(O)OCCOP(=O)(O)OCCCCCCSSCCCCCCOP(=O)(O)OCCOP(=O)(O)OCC(C)(C)C.
What is the InChIKey of 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate?
The InChIKey is FXVSBWORFJMYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H58O16P4S2/c1-25(2,3)23-41-45(31,32)39-19-17-37-43(27,28)35-15-11-7-9-13-21-47-48-22-14-10-8-12-16-36-44(29,30)38-18-20-40-46(33,34)42-24-26(4,5)6/h7-24H2,1-6H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate?
2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate has a molecular weight of 814.76 g/mol, XLogP of 8.12, 31 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[2-[2,2-dimethylpropoxy(hydroxy)phosphoryl]oxyethoxy-hydroxyphosphoryl]oxyhexyldisulfanyl]hexoxy-hydroxyphosphoryl]oxyethyl 2,2-dimethylpropyl hydrogen phosphate is sourced from PubChem (CID 153472236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).