Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104520001
Common NameIriediol
Systematic Name-
Synonyms-
Exact Mass
462.0769 (neutral)    Calculate m/z:
FormulaC20H32Br2O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Irieol diterpenoids [PR010452]
PubChem CID23425279
InChIKeyYBUXHLOZPRIUQN-FDONUVHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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[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
StatusActive
ReferencesTetrahedron, 1994, Volume 50, Issue 35, 1994, 10391-10396.
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
370.98Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP6.34Molar
Refractivity
108.76