SCS-C003859

[(1R,2S,6S)-4,6-dibromo-2-(cyanomethyl)-2-hydroxy-5,5-dimethoxycyclohex-3-en-1-yl] acetate

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

Aplysina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Aplysinidae Genus Aplysina Species NA

Ladd Reef

DOI: 10.1007/s11172-011-0088-9 · Russian Chemical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

413.1 Da

Threshold ≤ 500

ALogP

1.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H15Br2NO5

Molecular Weight:

413.0600 Da

SMILES:

COC1(OC)C(Br)=C[C@@](O)(CC#N)[C@@H](OC(C)=O)[C@@H]1Br

InChIKey:

                        JHHXWODAWSIAOW-DCAQKATOSA-N
                        
                    

InChI:

InChI=1S/C12H15Br2NO5/c1-7(16)20-10-9(14)12(18-2,19-3)8(13)6-11(10,17)4-5-15/h6,9-10,17H,4H2,1-3H3/t9-,10-,11-/m0/s1

Calculated Properties

ALogP:

1.608 lipophilicity

TPSA:

88.78 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003859

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: CMNPD21333

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds