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

C21H30O6 — CID 54707676

IUPAC[(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C21H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(24)18-19(23)17(16-22)27-21(18)25/h3-4,6-7,9-10,17,22-23H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9-/t17-/m1/s1
InChIKeyMLCOAGANYGZERM-KITAFTRQSA-N
MW378.47 g/mol
LogP3.68
Rot. Bonds13

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

[(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54707676) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Name[(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54707676
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C21H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(24)18-19(23)17(16-22)27-21(18)25/h3-4,6-7,9-10,17,22-23H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9-/t17-/m1/s1
InChIKeyMLCOAGANYGZERM-KITAFTRQSA-N
XLogP3.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.68
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 [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate with MolForge

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Related Compounds

(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
CID 54727410
Koshikalide
CID 139585071
[(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
[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727409
[(5S,6E,9S,10E,11aR)-5-acetyloxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 101936581
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

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (CID 54707676) is [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is CC/C=C\C/C=C\C/C=C\CCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is MLCOAGANYGZERM-KITAFTRQSA-N. The full InChI is InChI=1S/C21H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(24)18-19(23)17(16-22)27-21(18)25/h3-4,6-7,9-10,17,22-23H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9-/t17-/m1/s1.
What are the key properties of [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
[(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,12Z)-pentadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54707676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).