[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate

C26H50O8 — CID 158723160

IUPAC[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(CC)C(O)C(O)C1O
InChIInChI=1S/C26H50O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)32-18-20(27)19-33-26-25(31)24(30)23(29)21(4-2)34-26/h20-21,23-27,29-31H,3-19H2,1-2H3
InChIKeyUZUUWJLVAVUMHF-UHFFFAOYSA-N
MW490.68 g/mol
LogP3.61
Rot. Bonds20

About [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate

[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate (PubChem CID 158723160) has the molecular formula C26H50O8 and a molecular weight of 490.68 g/mol. Its IUPAC name is [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate
PubChem CID158723160
Molecular FormulaC26H50O8
Molecular Weight490.68 g/mol
Exact Mass490.35
IUPAC Name[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(CC)C(O)C(O)C1O
InChIInChI=1S/C26H50O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)32-18-20(27)19-33-26-25(31)24(30)23(29)21(4-2)34-26/h20-21,23-27,29-31H,3-19H2,1-2H3
InChIKeyUZUUWJLVAVUMHF-UHFFFAOYSA-N
XLogP3.61
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate with MolForge

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Related Compounds

[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-hydroxy-3-icosanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
CID 25235494
[(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 102201401
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
sodium [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-tetradecanoyloxypropoxy)oxan-2-yl]methanesulfonate
CID 87455318
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 71516386
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate
CID 162881390
[(2S)-2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 53483073
[(3R,4S,6R)-5-(18F)fluoro-3,4-dihydroxy-6-(2-hydroxy-3-octadecanoyloxypropoxy)oxan-2-yl]methanesulfonic acid
CID 59439983
[3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate
CID 71087094
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 10259020
[(2R)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 90335633

Frequently Asked Questions

What is the IUPAC name of [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate?
The IUPAC name of [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate (CID 158723160) is [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate.
What is the SMILES notation for [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate?
The canonical SMILES for [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(O)COC1OC(CC)C(O)C(O)C1O.
What is the InChIKey of [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate?
The InChIKey is UZUUWJLVAVUMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)32-18-20(27)19-33-26-25(31)24(30)23(29)21(4-2)34-26/h20-21,23-27,29-31H,3-19H2,1-2H3.
What are the key properties of [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate?
[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate has a molecular weight of 490.68 g/mol, XLogP of 3.61, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 158723160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).