SCS-C003870

ethyl 2-(3,5-dibromo-4,4-diethoxy-1-hydroxycyclohexa-2,5-dien-1-yl)acetate

Chemical Structure

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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

428.1 Da

Threshold ≤ 500

ALogP

3.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20Br2O5

Molecular Weight:

428.1200 Da

SMILES:

CCOC(=O)CC1(O)C=C(Br)C(OCC)(OCC)C(Br)=C1

InChIKey:

                        HUOVSBKFBGRFRW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H20Br2O5/c1-4-19-12(17)9-13(18)7-10(15)14(20-5-2,21-6-3)11(16)8-13/h7-8,18H,4-6,9H2,1-3H3

Calculated Properties

ALogP:

3.011 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003870

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: CMNPD21329

Biological Activity Data

No bioactivity data available for this compound.

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