SCS-C003561

(R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-5-methoxybenzofuran

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

Pseudallescheria boydii (NA)

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

Sanya

DOI: 10.3390/md12074188 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.3 Da

Threshold ≤ 500

ALogP

1.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O3

Molecular Weight:

208.2570 Da

SMILES:

COc1ccc2c(c1)C[C@H](C(C)(C)O)O2

InChIKey:

                        TZZLZSQGHOZVTL-LLVKDONJSA-N
                        
                    

InChI:

InChI=1S/C12H16O3/c1-12(2,13)11-7-8-6-9(14-3)4-5-10(8)15-11/h4-6,11,13H,7H2,1-3H3/t11-/m1/s1

Calculated Properties

ALogP:

1.770 lipophilicity

TPSA:

38.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003561

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: CMNPD24786

Biological Activity Data

No bioactivity data available for this compound.

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