SCS-C002369
(1E,3E,7R,8R,11E)-1-(2-methoxy-propan-2-yl)-4,8,12-trimethyloxabicyclo[12.1.0]-pentadeca-1,3,11-triene
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
![Structure of (1E,3E,7R,8R,11E)-1-(2-methoxy-propan-2-yl)-4,8,12-trimethyloxabicyclo[12.1.0]-pentadeca-1,3,11-triene](/scsmarinenp/static/images/structures/SCS-C002369.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 sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Ximao Island
· -20m
Master's thesis, 2025.
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
5.74
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C21H34O2
Molecular Weight:
N/A
SMILES:
COC(C)(C)/C1=C/C=C(\C)CC[C@@H]2O[C@]2(C)CC/C=C(\C)CC1
InChIKey:
IVESFYBFQSGMDH-SMDZCBFXSA-N
InChI:
InChI=1S/C21H34O2/c1-16-8-7-15-21(5)19(23-21)14-11-17(2)10-13-18(12-9-16)20(3,4)22-6/h8,10,13,19H,7,9,11-12,14-15H2,1-6H3/b16-8+,17-10+,18-13+/t19-,21+/m0/s1
Calculated Properties
ALogP:
5.742 lipophilicity
TPSA:
21.76 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002369
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.