SCS-C006211

4-methoxy-3,6-dimethylpyran-2-one

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

Structure of 4-methoxy-3,6-dimethylpyran-2-one

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Neopestalotiopsis sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Neopestalotiopsis Species Neopestalotiopsis sp.

South China Sea

DOI: 10.3390/md23040148 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

154.2 Da

Threshold ≤ 500

ALogP

1.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H10O3

Molecular Weight:

154.1650 Da

SMILES:

COc1cc(C)oc(=O)c1C

InChIKey:

                        YWHWJTHKPHHCKG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H10O3/c1-5-4-7(10-3)6(2)8(9)11-5/h4H,1-3H3

Calculated Properties

ALogP:

1.265 lipophilicity

TPSA:

39.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006211

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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