[(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate

C14H22O6 — CID 154709332

IUPAC[(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate
SMILESCCCC(=O)O[C@H](C)[C@@H](O)/C=C/[C@@H](O)[C@@H]1CCC(=O)O1
InChIInChI=1S/C14H22O6/c1-3-4-13(17)19-9(2)10(15)5-6-11(16)12-7-8-14(18)20-12/h5-6,9-12,15-16H,3-4,7-8H2,1-2H3/b6-5+/t9-,10+,11-,12+/m1/s1
InChIKeyOCEMGAOYQGYHHB-ATJZXLISSA-N
MW286.32 g/mol
LogP0.70
Rot. Bonds7

About [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate

[(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate (PubChem CID 154709332) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate.

Molecular Properties

Compound Name[(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate
PubChem CID154709332
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate
SMILESCCCC(=O)O[C@H](C)[C@@H](O)/C=C/[C@@H](O)[C@@H]1CCC(=O)O1
InChIInChI=1S/C14H22O6/c1-3-4-13(17)19-9(2)10(15)5-6-11(16)12-7-8-14(18)20-12/h5-6,9-12,15-16H,3-4,7-8H2,1-2H3/b6-5+/t9-,10+,11-,12+/m1/s1
InChIKeyOCEMGAOYQGYHHB-ATJZXLISSA-N
XLogP0.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate?
The IUPAC name of [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate (CID 154709332) is [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate.
What is the SMILES notation for [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate?
The canonical SMILES for [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate is CCCC(=O)O[C@H](C)[C@@H](O)/C=C/[C@@H](O)[C@@H]1CCC(=O)O1.
What is the InChIKey of [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate?
The InChIKey is OCEMGAOYQGYHHB-ATJZXLISSA-N. The full InChI is InChI=1S/C14H22O6/c1-3-4-13(17)19-9(2)10(15)5-6-11(16)12-7-8-14(18)20-12/h5-6,9-12,15-16H,3-4,7-8H2,1-2H3/b6-5+/t9-,10+,11-,12+/m1/s1.
What are the key properties of [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate?
[(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate has a molecular weight of 286.32 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S,6R)-3,6-dihydroxy-6-[(2S)-5-oxooxolan-2-yl]hex-4-en-2-yl] butanoate is sourced from PubChem (CID 154709332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).