5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one

C11H14O4 — CID 134159025

IUPAC5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one
SMILESC/C=C/[C@@H](O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6,8,12H,1-3H3/b5-4+/t8-/m1/s1
InChIKeyXQPQKPDEDMGAPV-WTSVBCDHSA-N
MW210.23 g/mol
LogP1.57
Rot. Bonds3

About 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one

5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one (PubChem CID 134159025) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one
PubChem CID134159025
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one
SMILESC/C=C/[C@@H](O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6,8,12H,1-3H3/b5-4+/t8-/m1/s1
InChIKeyXQPQKPDEDMGAPV-WTSVBCDHSA-N
XLogP1.57
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one (CID 134159025) is 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one is C/C=C/[C@@H](O)c1c(OC)cc(=O)oc1C.
What is the InChIKey of 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one?
The InChIKey is XQPQKPDEDMGAPV-WTSVBCDHSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6,8,12H,1-3H3/b5-4+/t8-/m1/s1.
What are the key properties of 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one?
5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,1R)-1-hydroxybut-2-enyl]-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 134159025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).