SCS-C003121

6-chloro-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-ol

Chemical Structure

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Download: SDF SMILES

Source Information

Pseudallescheria boydii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Pseudallescheria Species Pseudallescheria boydii

Hainan Island

DOI: 10.1177/1934578x1501000421 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

228.7 Da

Threshold ≤ 500

ALogP

2.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H13ClO3

Molecular Weight:

228.6750 Da

SMILES:

CC(C)(O)C1Cc2cc(O)c(Cl)cc2O1

InChIKey:

                        RMTOIUQGNKAACC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H13ClO3/c1-11(2,14)10-4-6-3-8(13)7(12)5-9(6)15-10/h3,5,10,13-14H,4H2,1-2H3

Calculated Properties

ALogP:

2.120 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4545 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003121

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 CMNPD: CMNPD26175

Biological Activity Data

No bioactivity data available for this compound.

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