3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile

C11H17NO3 — CID 59906159

IUPAC3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
SMILESC[C@H](O)/C=C/[C@H]1OC[C@H](O)[C@@H]1CCC#N
InChIInChI=1S/C11H17NO3/c1-8(13)4-5-11-9(3-2-6-12)10(14)7-15-11/h4-5,8-11,13-14H,2-3,7H2,1H3/b5-4+/t8-,9-,10-,11+/m0/s1
InChIKeySDANMJYRZJWKJY-LYOZZVMASA-N
MW211.26 g/mol
LogP0.60
Rot. Bonds4

About 3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile

3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile (PubChem CID 59906159) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
PubChem CID59906159
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
SMILESC[C@H](O)/C=C/[C@H]1OC[C@H](O)[C@@H]1CCC#N
InChIInChI=1S/C11H17NO3/c1-8(13)4-5-11-9(3-2-6-12)10(14)7-15-11/h4-5,8-11,13-14H,2-3,7H2,1H3/b5-4+/t8-,9-,10-,11+/m0/s1
InChIKeySDANMJYRZJWKJY-LYOZZVMASA-N
XLogP0.60
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.60
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-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile?
The IUPAC name of 3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile (CID 59906159) is 3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile?
The canonical SMILES for 3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile is C[C@H](O)/C=C/[C@H]1OC[C@H](O)[C@@H]1CCC#N.
What is the InChIKey of 3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile?
The InChIKey is SDANMJYRZJWKJY-LYOZZVMASA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(13)4-5-11-9(3-2-6-12)10(14)7-15-11/h4-5,8-11,13-14H,2-3,7H2,1H3/b5-4+/t8-,9-,10-,11+/m0/s1.
What are the key properties of 3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile?
3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile has a molecular weight of 211.26 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4R)-4-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile is sourced from PubChem (CID 59906159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).