[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate

C48H94O12S — CID 165199943

IUPAC[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
InChIInChI=1S/C48H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(50)58-42(41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48)40-56-38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h42-43,45-49,51-52H,3-41H2,1-2H3,(H,53,54,55)
InChIKeyCYJIYJLEFYWFQH-UHFFFAOYSA-N
MW895.33 g/mol
LogP11.25
Rot. Bonds45

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate (PubChem CID 165199943) has the molecular formula C48H94O12S and a molecular weight of 895.33 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate
PubChem CID165199943
Molecular FormulaC48H94O12S
Molecular Weight895.33 g/mol
Exact Mass894.65
IUPAC Name[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
InChIInChI=1S/C48H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(50)58-42(41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48)40-56-38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h42-43,45-49,51-52H,3-41H2,1-2H3,(H,53,54,55)
InChIKeyCYJIYJLEFYWFQH-UHFFFAOYSA-N
XLogP11.25
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.33
LogP ≤ 511.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octadecoxypropan-2-yl] dodecanoate
CID 165187318
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] octacosanoate
CID 165220765
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-dodecoxypropan-2-yl] tridecanoate
CID 165237825
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-undecoxypropan-2-yl] hexadecanoate
CID 165246509
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentacosoxypropan-2-yl] nonanoate
CID 165245781
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] heptacosanoate
CID 165254808
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-nonoxypropan-2-yl] pentadecanoate
CID 165225171
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate
CID 165295265
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] heptacosanoate
CID 165193783
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-henicosoxypropan-2-yl] tetracosanoate
CID 165285437
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-octoxypropan-2-yl] henicosanoate
CID 165221243
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-tetracosoxypropan-2-yl] henicosanoate
CID 165218290

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate?
The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate (CID 165199943) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate.
What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate?
The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O.
What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate?
The InChIKey is CYJIYJLEFYWFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(50)58-42(41-57-48-46(52)47(60-61(53,54)55)45(51)43(39-49)59-48)40-56-38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h42-43,45-49,51-52H,3-41H2,1-2H3,(H,53,54,55).
What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate?
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate has a molecular weight of 895.33 g/mol, XLogP of 11.25, 45 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] docosanoate is sourced from PubChem (CID 165199943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).