Structure Database (LMSD)
Common Name
Cymatherelactone
Systematic Name
Synonyms
3D model of Cymatherelactone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
String Representations
InChiKey (Click to copy)
FIICQHIPIFWHRY-HFOVYDPPSA-N
InChi (Click to copy)
InChI=1S/C18H26O3/c1-2-15-14-9-12(14)13-10-16-18(21-16)11(13)7-5-3-4-6-8-17(19)20-15/h5,7,11-16,18H,2-4,6,8-10H2,1H3/b7-5-/t11-,12-,13+,14+,15+,16-,18+/m0/s1
SMILES (Click to copy)
[C@H]12[C@@H]([C@@H]3[C@@H](O3)C1)C=CCCCCC(O[C@H](CC)[C@@H]1C[C@@H]21)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
291.61
Topological Polar Surface Area
40.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
4.34
Molar Refractivity
81.17
Admin
Created at
4th Sep 2020
Updated at
4th Sep 2020