Structure Database (LMSD)

Common Name
methyl 8S,9S-epoxy-2Z-decen-4,6-diynoate
Systematic Name
methyl 8S,9S-epoxy-2Z-decen-4,6-diynoate
Synonyms
  • 7-(3-methyl-oxiranyl)-2Z-heptene-4,6-diynoic acid
LM ID
LMFA01070032
Status
Active
Exact Mass
Calculate m/z
190.062995
Formula
Abbrev


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)
PCDNXYJKUQSRGB-RASWUEQRSA-N
InChi (Click to copy)
InChI=1S/C11H10O3/c1-9-10(14-9)7-5-3-4-6-8-11(12)13-2/h6,8-10H,1-2H3/b8-6-/t9-,10-/m0/s1
SMILES (Click to copy)
C(=C/C#CC#C[C@H]1[C@H](C)O1)/C(=O)OC

References

Reference
Isomeric Epoxides of Matricaria Ester from Erigeron Philadelphicus. J. Jakupovic. T. N. Chau-Thi and N. H. Fisher. Phytochemistry, Vol 25, No 5. 1986, pp. 1223-1224.

https://www.sciencedirect.com/science/article/pii/S003194220081585X

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Erigeron philadelphicus (#72930)
Magnoliopsida (#3398)
Isomeric epoxides of matricaria ester from erigeron philadelphicus,
Phytochemistry, 1986

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 197.03
Topological Polar Surface Area 38.83
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 1.08
Molar Refractivity 52.07

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Updated at
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