Structure Database (LMSD)

Common Name
epi-dihydrophaseic acid
Systematic Name
(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid
Synonyms
LM ID
LMPR0103050007
Status
Active
Exact Mass
Calculate m/z
282.146725
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)
XIVFQYWMMJWUCD-FJBUYRLMSA-N
InChi (Click to copy)
InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13-,14-,15+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)CO[C@@](C)([C@]2(O)/C=C/C(/C)=C\C(O)=O)C[C@@H]1O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 279.37
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.40
Molar Refractivity 75.21

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Created at
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Updated at
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