[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C45H85O10PS2 — CID 101274225

IUPAC[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCOC(=O)CCCCC1CCSS1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C45H85O10PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(47)52-39-41(55-45(48)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-54-56(49,50)53-37-36-51-43(46)33-30-29-31-42-35-38-57-58-42/h41-42H,3-40H2,1-2H3,(H,49,50)
InChIKeyADZMAFVIULAJFQ-UHFFFAOYSA-N
MW881.27 g/mol
LogP13.79
Rot. Bonds43

About [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 101274225) has the molecular formula C45H85O10PS2 and a molecular weight of 881.27 g/mol. Its IUPAC name is [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID101274225
Molecular FormulaC45H85O10PS2
Molecular Weight881.27 g/mol
Exact Mass880.53
IUPAC Name[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCOC(=O)CCCCC1CCSS1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C45H85O10PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(47)52-39-41(55-45(48)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-54-56(49,50)53-37-36-51-43(46)33-30-29-31-42-35-38-57-58-42/h41-42H,3-40H2,1-2H3,(H,49,50)
InChIKeyADZMAFVIULAJFQ-UHFFFAOYSA-N
XLogP13.79
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.27
LogP ≤ 513.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

[3-[2-[[2-(dithiolan-3-yl)acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
CID 177075179
1,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propan-2-yl (Z)-octadec-9-enoate
CID 102136371
[(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate
CID 166449441
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate
CID 159926136
azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 134694929
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane
CID 138403238
3-nonyldithiolane;propyl hexanoate
CID 174853685
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 75293696
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
CID 101054895
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] tetradecanoate
CID 134745270

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 101274225) is [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCOC(=O)CCCCC1CCSS1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is ADZMAFVIULAJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85O10PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-44(47)52-39-41(55-45(48)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-54-56(49,50)53-37-36-51-43(46)33-30-29-31-42-35-38-57-58-42/h41-42H,3-40H2,1-2H3,(H,49,50).
What are the key properties of [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 881.27 g/mol, XLogP of 13.79, 43 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 101274225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).