[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate

C12H18O7 — CID 54728364

IUPAC[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C12H18O7/c1-2-3-4-5-8(14)18-6-7(13)11-9(15)10(16)12(17)19-11/h7,11,13,15-16H,2-6H2,1H3/t7-,11+/m0/s1
InChIKeyNEUVABJQBCZBNZ-WRWORJQWSA-N
MW274.27 g/mol
LogP0.72
Rot. Bonds7

About [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate (PubChem CID 54728364) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
PubChem CID54728364
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIInChI=1S/C12H18O7/c1-2-3-4-5-8(14)18-6-7(13)11-9(15)10(16)12(17)19-11/h7,11,13,15-16H,2-6H2,1H3/t7-,11+/m0/s1
InChIKeyNEUVABJQBCZBNZ-WRWORJQWSA-N
XLogP0.72
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate 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] 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] (E)-octadec-9-enoate
CID 54708297
bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
CID 54750751
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9E,11E)-octadeca-9,11-dienoate
CID 54686379
[(2S)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 102178563
8-O-[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 1-O-methyl octanedioate
CID 177394903
sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
CID 68752809
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 140639196
(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate?
The IUPAC name of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate (CID 54728364) is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate.
What is the SMILES notation for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate?
The canonical SMILES for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate is CCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O.
What is the InChIKey of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate?
The InChIKey is NEUVABJQBCZBNZ-WRWORJQWSA-N. The full InChI is InChI=1S/C12H18O7/c1-2-3-4-5-8(14)18-6-7(13)11-9(15)10(16)12(17)19-11/h7,11,13,15-16H,2-6H2,1H3/t7-,11+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate?
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate has a molecular weight of 274.27 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate is sourced from PubChem (CID 54728364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).