3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one

C11H16O4 — CID 170989537

IUPAC3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one
SMILESC/C=C/[C@H](O)C1=C(C[C@H](C)O)C(=O)OC1
InChIInChI=1S/C11H16O4/c1-3-4-10(13)9-6-15-11(14)8(9)5-7(2)12/h3-4,7,10,12-13H,5-6H2,1-2H3/b4-3+/t7-,10-/m0/s1
InChIKeyIATOJJRGMZUSQH-BRUQVKLWSA-N
MW212.25 g/mol
LogP0.55
Rot. Bonds4

About 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one

3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one (PubChem CID 170989537) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one
PubChem CID170989537
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one
SMILESC/C=C/[C@H](O)C1=C(C[C@H](C)O)C(=O)OC1
InChIInChI=1S/C11H16O4/c1-3-4-10(13)9-6-15-11(14)8(9)5-7(2)12/h3-4,7,10,12-13H,5-6H2,1-2H3/b4-3+/t7-,10-/m0/s1
InChIKeyIATOJJRGMZUSQH-BRUQVKLWSA-N
XLogP0.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one?
The IUPAC name of 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one (CID 170989537) is 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one?
The canonical SMILES for 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one is C/C=C/[C@H](O)C1=C(C[C@H](C)O)C(=O)OC1.
What is the InChIKey of 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one?
The InChIKey is IATOJJRGMZUSQH-BRUQVKLWSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-10(13)9-6-15-11(14)8(9)5-7(2)12/h3-4,7,10,12-13H,5-6H2,1-2H3/b4-3+/t7-,10-/m0/s1.
What are the key properties of 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one?
3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one has a molecular weight of 212.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,1S)-1-hydroxybut-2-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one is sourced from PubChem (CID 170989537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).