CAS 37112-31-5|(1S,5R)-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one|(1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one|(1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one|Levoglucosenone

General Information

Structure

Molecular Formula

C₆H₆O₃

Molecular Mass

126.11004

Exact Mass

126.03169405

Charge

InChI

InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2

InChIKey

HITOXZPZGPXYHY-UHFFFAOYSA-N

Canonic Smiles

O=C1C=C[C@@H]2O[C@@H]1OC2

Isomeric Smiles

O1[C@H]2C(=O)C=C[C@H]1CO2

Calculated Properties

JChem

Acid pKa

17.642475

H Acceptors

H Donor

LogD (pH = 5.5)

0.55552113

LogD (pH = 7.4)

0.55552113

Log P

0.55552113

Molar Refractivity

30.1336

Polarizability

11.618892

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

(1S,5R)-6,8-Dioxabicyclo[3.2.1]oct-2-en-4-oneLevoglucosenone

IUPAC Traditional name

(1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

IUPAC name

(1S,5S)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Warning

Harmful/Irritant

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• CAS Number

• MDL Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:79708