Structure Database (LMSD)

Common Name
7,8-Epoxybasm-4-en-6-one
Systematic Name
Synonyms
LM ID
LMPR0104200001
Status
Active
Exact Mass
Calculate m/z
302.22458
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)
XSTDCUOYLNXBIN-PSBVTDFSSA-N
InChi (Click to copy)
InChI=1S/C20H30O2/c1-12(2)14-6-8-18(4)15(14)10-13(3)11-17(21)20-16(18)7-9-19(20,5)22-20/h11-12,14-16H,6-10H2,1-5H3/b13-11-/t14-,15-,16?,18+,19-,20-/m0/s1
SMILES (Click to copy)
C1(=O)C=C(C)C[C@@]2([H])[C@H](C(C)C)CC[C@@]2(C)C2CC[C@@]3(O[C@]123)C

References

Reference
Chemistry of Natural Compounds, Volume 23, Number 3, May, 1987

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 317.42
Topological Polar Surface Area 29.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.10
Molar Refractivity 88.51

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Created at
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Updated at
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