[3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate

C44H86O9S — CID 146315007

IUPAC[3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(CCO)(CCOC(=O)CCCCCCCCCCCCCCCCC)OS(=O)(=O)OC
InChIInChI=1S/C44H86O9S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)51-40-37-44(36-39-45,53-54(48,49)50-3)38-41-52-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-41H2,1-3H3
InChIKeyRLAJVGUPTQUYGK-UHFFFAOYSA-N
MW791.23 g/mol
LogP12.40
Rot. Bonds43

About [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate

[3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate (PubChem CID 146315007) has the molecular formula C44H86O9S and a molecular weight of 791.23 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate.

Molecular Properties

Compound Name[3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate
PubChem CID146315007
Molecular FormulaC44H86O9S
Molecular Weight791.23 g/mol
Exact Mass790.60
IUPAC Name[3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(CCO)(CCOC(=O)CCCCCCCCCCCCCCCCC)OS(=O)(=O)OC
InChIInChI=1S/C44H86O9S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)51-40-37-44(36-39-45,53-54(48,49)50-3)38-41-52-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-41H2,1-3H3
InChIKeyRLAJVGUPTQUYGK-UHFFFAOYSA-N
XLogP12.40
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.23
LogP ≤ 512.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate;methyl hydrogen sulfate
CID 173075565
(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
CID 102118680
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
ethane-1,2-diol;propyl octadecanoate
CID 87479973
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
CID 87416131
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
16-hydroxyhexadecyl dodecanoate
CID 166098146
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
ethene;2-hydroxyethyl hexadecanoate
CID 87221064
9-hydroxynonyl nonanoate
CID 171474972

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate?
The IUPAC name of [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate (CID 146315007) is [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate.
What is the SMILES notation for [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate?
The canonical SMILES for [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC(CCO)(CCOC(=O)CCCCCCCCCCCCCCCCC)OS(=O)(=O)OC.
What is the InChIKey of [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate?
The InChIKey is RLAJVGUPTQUYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O9S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)51-40-37-44(36-39-45,53-54(48,49)50-3)38-41-52-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-41H2,1-3H3.
What are the key properties of [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate?
[3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate has a molecular weight of 791.23 g/mol, XLogP of 12.40, 43 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethyl)-3-methoxysulfonyloxy-5-octadecanoyloxypentyl] octadecanoate is sourced from PubChem (CID 146315007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).