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

C24H38O6 — CID 54727408

IUPAC[(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C24H38O6/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/h6-7,9-10,20,25-26H,2-5,8,11-19H2,1H3/b7-6+,10-9+/t20-/m1/s1
InChIKeyWFHBREZMUMIDMA-RISUCRHXSA-N
MW422.56 g/mol
LogP5.07
Rot. Bonds17

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

[(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54727408) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Name[(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54727408
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C24H38O6/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/h6-7,9-10,20,25-26H,2-5,8,11-19H2,1H3/b7-6+,10-9+/t20-/m1/s1
InChIKeyWFHBREZMUMIDMA-RISUCRHXSA-N
XLogP5.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.07
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 [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5R)-3-Hexadecanoyl-4-hydroxy-5-(hydroxymethyl)furan-2(5H)-one
CID 54678922
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 54685915
(4-hexadecanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)methyl acetate
CID 70240311
(3E,4S,5R)-4-hydroxy-5-methyl-3-[(E)-tetradec-11-enylidene]oxolan-2-one
CID 145963206
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-uran-5-one
CID 54690140
(1R,3Z,7S,9E,11S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11634453
(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-9-enoyl]-2H-furan-5-one
CID 54727410
Irlixjljaaxrfk-gchfjxrnsa-
CID 10454362
[(9E,12E,15E)-octadeca-9,12,15-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727407
[(6E,9E,12E)-octadeca-6,9,12-trienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727409
decyl (2R)-3-hydroxy-2-(2-nonoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727415
tetradecyl (2R)-3-hydroxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-carboxylate
CID 54727420

Frequently Asked Questions

What is the IUPAC name of [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (CID 54727408) is [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is WFHBREZMUMIDMA-RISUCRHXSA-N. The full InChI is InChI=1S/C24H38O6/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/h6-7,9-10,20,25-26H,2-5,8,11-19H2,1H3/b7-6+,10-9+/t20-/m1/s1.
What are the key properties of [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
[(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate has a molecular weight of 422.56 g/mol, XLogP of 5.07, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E,12E)-octadeca-9,12-dienyl] (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54727408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).