SCS-C006929
5-[(2S,5E)-2,6-dimethylocta-5,7-dien-1-yl]furan-3-carboxylic acid
Pathway: Terpenoids
Superclass: Monoterpenoids
Class: Acyclic monoterpenoids
Chemical Structure
![Structure of 5-[(2S,5E)-2,6-dimethylocta-5,7-dien-1-yl]furan-3-carboxylic acid](/scsmarinenp/static/images/structures/SCS-C006929.png)
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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
Sinularia tumulosa
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum tumulosum
South China Sea
DOI:
10.1016/j.phytochem.2024.114110
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
248.3 Da
Threshold ≤ 500
ALogP
4.07
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H20O3
Molecular Weight:
248.3220 Da
SMILES:
C=C/C(C)=C/CC[C@H](C)Cc1cc(C(=O)O)co1
InChIKey:
OBTTZAFAGQEVHZ-BCMYLCSRSA-N
InChI:
InChI=1S/C15H20O3/c1-4-11(2)6-5-7-12(3)8-14-9-13(10-18-14)15(16)17/h4,6,9-10,12H,1,5,7-8H2,2-3H3,(H,16,17)/b11-6+/t12-/m0/s1
Calculated Properties
ALogP:
4.069 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
7
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006929
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Monoterpenoids
NPClassifier Class:
Acyclic monoterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.