SCS-C005330
(5R)-5-(1-ethoxypropyl)-5-hydroxy-3,4-dimethylfuran-2(5H)-one
Pathway: Polyketides
Glycoside
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.
Source Information
Subergorgia suberosa
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia suberosa
Zhanjiang
DOI:
10.1080/14786419.2013.857668
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
214.3 Da
Threshold ≤ 500
ALogP
1.38
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H18O4
Molecular Weight:
214.2600 Da
SMILES:
CCOC(CC)[C@]1(O)OC(=O)C(C)=C1C
InChIKey:
CNYBMRLYVPIVMO-HCCKASOXSA-N
InChI:
InChI=1S/C11H18O4/c1-5-9(14-6-2)11(13)8(4)7(3)10(12)15-11/h9,13H,5-6H2,1-4H3/t9?,11-/m1/s1
Calculated Properties
ALogP:
1.383 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7273 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005330
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.