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

C11H16O4 — CID 170989535

IUPAC3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one
SMILESC[C@H](O)/C=C/C1=C(C[C@H](C)O)C(=O)OC1
InChIInChI=1S/C11H16O4/c1-7(12)3-4-9-6-15-11(14)10(9)5-8(2)13/h3-4,7-8,12-13H,5-6H2,1-2H3/b4-3+/t7-,8-/m0/s1
InChIKeyDJTVQPNETZOOOP-HENSLRDNSA-N
MW212.24 g/mol
LogP0.55
Rot. Bonds4

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

3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one (PubChem CID 170989535) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one
PubChem CID170989535
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one
SMILESC[C@H](O)/C=C/C1=C(C[C@H](C)O)C(=O)OC1
InChIInChI=1S/C11H16O4/c1-7(12)3-4-9-6-15-11(14)10(9)5-8(2)13/h3-4,7-8,12-13H,5-6H2,1-2H3/b4-3+/t7-,8-/m0/s1
InChIKeyDJTVQPNETZOOOP-HENSLRDNSA-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 ≤ 500212.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one?
The IUPAC name of 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one (CID 170989535) is 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one?
The canonical SMILES for 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one is C[C@H](O)/C=C/C1=C(C[C@H](C)O)C(=O)OC1.
What is the InChIKey of 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one?
The InChIKey is DJTVQPNETZOOOP-HENSLRDNSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)3-4-9-6-15-11(14)10(9)5-8(2)13/h3-4,7-8,12-13H,5-6H2,1-2H3/b4-3+/t7-,8-/m0/s1.
What are the key properties of 3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one?
3-[(E,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one has a molecular weight of 212.24 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,3S)-3-hydroxybut-1-enyl]-4-[(2S)-2-hydroxypropyl]-2H-furan-5-one is sourced from PubChem (CID 170989535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).