SCS-C002612
5-(3-methoxy-3-oxopropyl)-furan-2-carboxylic acid
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
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
Coriolopsis sp.
(NA)
Kingdom
Fungi
Phylum
Basidiomycota
Class
Agaricomycetes
Order
Polyporales
Family
Polyporaceae
Genus
Coriolopsis
Species
NA
Dongzhaigang
DOI:
10.3390/molecules22020261
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
198.2 Da
Threshold ≤ 500
ALogP
1.08
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:
C9H10O5
Molecular Weight:
198.1740 Da
SMILES:
COC(=O)CCc1ccc(C(=O)O)o1
InChIKey:
QSGYIHKOMDFVDJ-UHFFFAOYSA-N
InChI:
InChI=1S/C9H10O5/c1-13-8(10)5-3-6-2-4-7(14-6)9(11)12/h2,4H,3,5H2,1H3,(H,11,12)
Calculated Properties
ALogP:
1.083 lipophilicity
TPSA:
76.74 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002612
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.