SCS-C003865

(3aS,7S,7aR)-5,7-dibromo-3a-hydroxy-6,6-dimethoxy-7,7a-dihydro-3H-1-benzofuran-2-one

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

372.0 Da

Threshold ≤ 500

ALogP

1.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H12Br2O5

Molecular Weight:

372.0100 Da

SMILES:

COC1(OC)C(Br)=C[C@@]2(O)CC(=O)O[C@H]2[C@@H]1Br

InChIKey:

                        OOFZBOJKTPVVJT-XHNCKOQMSA-N
                        
                    

InChI:

InChI=1S/C10H12Br2O5/c1-15-10(16-2)5(11)3-9(14)4-6(13)17-8(9)7(10)12/h3,7-8,14H,4H2,1-2H3/t7-,8-,9+/m0/s1

Calculated Properties

ALogP:

1.078 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003865

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: CMNPD21335

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds