SCS-C003626

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

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

194.2 Da

Threshold ≤ 500

ALogP

1.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O3

Molecular Weight:

194.2300 Da

SMILES:

CC(C)(O)[C@H]1Cc2cc(O)ccc2O1

InChIKey:

                        RKKRVILMZZPTOV-SNVBAGLBSA-N
                        
                    

InChI:

InChI=1S/C11H14O3/c1-11(2,13)10-6-7-5-8(12)3-4-9(7)14-10/h3-5,10,12-13H,6H2,1-2H3/t10-/m1/s1

Calculated Properties

ALogP:

1.467 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-C003626

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: CMNPD24785

Biological Activity Data

No bioactivity data available for this compound.

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