Structure Database (LMSD)

Common Name
Iriediol
Systematic Name
Synonyms
LM ID
LMPR0104520001
Status
Active
Exact Mass
Calculate m/z
462.076902
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)
YBUXHLOZPRIUQN-FDONUVHQSA-N
InChi (Click to copy)
InChI=1S/C20H32Br2O2/c1-18(2)10-12(5-6-15(18)21)9-13-14(23)11-19(3)16(22)7-8-20(4,24)17(13)19/h9,13-17,23-24H,5-8,10-11H2,1-4H3/b12-9+/t13-,14-,15+,16+,17+,19-,20-/m1/s1
SMILES (Click to copy)
[C@@]12(C)[C@@H](Br)CC[C@](O)(C)[C@@]1([H])[C@H](/C=C1\CC[C@H](Br)C(C)(C)C\1)[C@H](O)C2

References

Reference
Tetrahedron, 1994, Volume 50, Issue 35, 1994, 10391-10396.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laurencia (#99900)
Florideophyceae (#2806)
Irieol A and iriediol, dibromoditerpenes of a new skeletal class from Laurencia,
Tetrahedron Letts, 1975

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 370.98
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.34
Molar Refractivity 108.76

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Updated at
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