SCS-C001073

methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate

Chemical Structure

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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

Xestospongia testudinaria (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Petrosiidae Genus Xestospongia Species Xestospongia testudinaria

Weizhou Island · 20°54′N, 109°06′E

DOI: 10.1016/j.tet.2010.11.045 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

249.1 Da

Threshold ≤ 500

ALogP

1.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H9BrO4

Molecular Weight:

249.0600 Da

SMILES:

COC(=O)CC[C@H]1OC(=O)C=C1Br

InChIKey:

                        YHOUBGRCTWLEFY-ZCFIWIBFSA-N
                        
                    

InChI:

InChI=1S/C8H9BrO4/c1-12-7(10)3-2-6-5(9)4-8(11)13-6/h4,6H,2-3H2,1H3/t6-/m1/s1

Calculated Properties

ALogP:

1.144 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001073

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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