[(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

C24H36O6 — CID 54727407

IUPAC[(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCCOC(=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/h3-4,6-7,9-10,20,25-26H,2,5,8,11-19H2,1H3/b4-3+,7-6+,10-9+/t20-/m1/s1
InChIKeyDEXVCYYEANEPCW-HGLTYHETSA-N
MW420.55 g/mol
LogP4.85
Rot. Bonds16

About [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

[(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54727407) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Name[(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54727407
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCCOC(=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/h3-4,6-7,9-10,20,25-26H,2,5,8,11-19H2,1H3/b4-3+,7-6+,10-9+/t20-/m1/s1
InChIKeyDEXVCYYEANEPCW-HGLTYHETSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (CID 54727407) is [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is CC/C=C/C/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is DEXVCYYEANEPCW-HGLTYHETSA-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/h3-4,6-7,9-10,20,25-26H,2,5,8,11-19H2,1H3/b4-3+,7-6+,10-9+/t20-/m1/s1.
What are the key properties of [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
[(9E,12E,15E)-octadeca-9,12,15-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 [(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54727407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).