SCS-C004723
butyl 2-(4-oxo-5,6-dihydro-2h-pyran-3-yl) acetate
Pathway: Polyketides
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.1080/10286020903442020
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
212.2 Da
Threshold ≤ 500
ALogP
1.59
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H16O4
Molecular Weight:
212.2450 Da
SMILES:
CCCCOC(=O)CC1=COCCC1=O
InChIKey:
DPBSCIKCRBKFLP-UHFFFAOYSA-N
InChI:
InChI=1S/C11H16O4/c1-2-3-5-15-11(13)7-9-8-14-6-4-10(9)12/h8H,2-7H2,1H3
Calculated Properties
ALogP:
1.593 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6364 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004723
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.