[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

C24H36O6 — CID 54727409

IUPAC[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h6-7,9-10,12-13,20,25-26H,2-5,8,11,14-19H2,1H3/b7-6+,10-9+,13-12+/t20-/m1/s1
InChIKeyQUPIAYLZINDSGX-BNXKKBKHSA-N
MW420.55 g/mol
LogP4.85
Rot. Bonds16

About [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54727409) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Name[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54727409
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h6-7,9-10,12-13,20,25-26H,2-5,8,11,14-19H2,1H3/b7-6+,10-9+,13-12+/t20-/m1/s1
InChIKeyQUPIAYLZINDSGX-BNXKKBKHSA-N
XLogP4.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
CID 54727410
Ascorbyl Gamolenate
CID 54693795
[(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727407
[(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727408
(3E,4S,5R)-3-[(7Z,10Z)-hexadeca-7,10-dienylidene]-4-hydroxy-5-methyloxolan-2-one
CID 145963399
5-Hydroxymethyl-4-methoxy-2-oxo-2,5-dihydro-furan-3-carboxylic acid tetradecyl ester
CID 11132788
cyclohexyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54684901
dodecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54703588
tetradecyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54705172
octyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54705237
decyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54715863
3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727414

Frequently Asked Questions

What is the IUPAC name of [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (CID 54727409) is [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is CCCCC/C=C/C/C=C/C/C=C/CCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is QUPIAYLZINDSGX-BNXKKBKHSA-N. The full InChI is InChI=1S/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h6-7,9-10,12-13,20,25-26H,2-5,8,11,14-19H2,1H3/b7-6+,10-9+,13-12+/t20-/m1/s1.
What are the key properties of [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 4.85, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54727409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).