SCS-C004561

4-[[(4R,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]phenol

Chemical Structure

Loading 3D structure...

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

Trichoderma atroviride (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species Trichoderma atroviride

South China Sea

DOI: 10.1080/10286020.2012.682256 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.3 Da

Threshold ≤ 500

ALogP

2.08

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:

C[C@H]1OC(Cc2ccc(O)cc2)O[C@@H]1C

InChIKey:

                        LZNLGTWGIXTYMF-RKDXNWHRSA-N
                        
                    

InChI:

InChI=1S/C12H16O3/c1-8-9(2)15-12(14-8)7-10-3-5-11(13)6-4-10/h3-6,8-9,12-13H,7H2,1-2H3/t8-,9-/m1/s1

Calculated Properties

ALogP:

2.085 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-C004561

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: CMNPD22264

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds