[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate

C24H38O7 — CID 54686379

IUPAC[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C24H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h7-10,19,23,25,27-28H,2-6,11-18H2,1H3/b8-7+,10-9+
InChIKeyVKMHMNVRLIQJES-XBLVEGMJSA-N
MW438.56 g/mol
LogP4.96
Rot. Bonds17

About [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate

[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate (PubChem CID 54686379) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate
PubChem CID54686379
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate
SMILESCCCCCC/C=C/C=C/CCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O
InChIInChI=1S/C24H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h7-10,19,23,25,27-28H,2-6,11-18H2,1H3/b8-7+,10-9+
InChIKeyVKMHMNVRLIQJES-XBLVEGMJSA-N
XLogP4.96
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (10Z,12Z,15Z)-octadeca-10,12,15-trienoate
CID 54679198
bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
CID 54750751
8-O-[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 1-O-methyl octanedioate
CID 177394903
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
(2R,3R)-4-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-oxo-2,3-di(tetradecanoyloxy)butanoic acid
CID 54734276
[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 54721080
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475
2-methylpropyl (E)-octadec-10-enoate
CID 21291237

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate?
The IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate (CID 54686379) is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate.
What is the SMILES notation for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate?
The canonical SMILES for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)OCC(O)C1OC(=O)C(O)=C1O.
What is the InChIKey of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate?
The InChIKey is VKMHMNVRLIQJES-XBLVEGMJSA-N. The full InChI is InChI=1S/C24H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h7-10,19,23,25,27-28H,2-6,11-18H2,1H3/b8-7+,10-9+.
What are the key properties of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate?
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate has a molecular weight of 438.56 g/mol, XLogP of 4.96, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate is sourced from PubChem (CID 54686379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).