Structure Database (LMSD)

Common Name
Eremolactone
Systematic Name
Synonyms
LM ID
LMPR0104440001
Status
Active
Exact Mass
Calculate m/z
298.19328
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XDOSSDQISIQOLI-MJNPNCJRSA-N
InChi (Click to copy)
InChI=1S/C20H26O2/c1-12-5-7-20-8-6-14(10-16(12)20)19(3,4)17(20)11-15-9-13(2)18(21)22-15/h9-12,14,17H,5-8H2,1-4H3/b15-11-/t12-,14?,17?,20?/m0/s1
SMILES (Click to copy)
C1CC2C(C)(C)C(/C=C3\OC(=O)C(C)=C\3)C31CC[C@]([H])(C)C3=C2

References

Reference
Aust. J. Chem., 1984, 37, 635.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eremophila (#255893)
Magnoliopsida (#3398)
The Chemistry of Eremophila spp. XX. The Absolute Stereochemistry of the Viscidane Diterpenes,
Aust J Chem, 1984

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 308.34
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.78
Molar Refractivity 86.84

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Created at
-
Updated at
14th Jun 2021