Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104110001
Common Name(+)-12-Isocopalene-15,16-dial
Systematic Name-
Synonyms-
Exact Mass
302.2246 (neutral)    Calculate m/z:
FormulaC20H30O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Isocopalane and spongiane diterpenoids [PR010411]
PubChem CID42608218
InChIKeyNPOWRDFGFIYMIY-FNBBUQMSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O2/c1-18(2)9-5-10-20(4)16(18)8-11-19(3)15(13-22)14(12-21)6-7-17(1
9)20/h6,12-13,15-17H,5,7-11H2,1-4H3/t15?,16-,17?,19-,20-/m0/s1
SMILESC1CC[C@]2(C)C3CC=C(C=O)C(C=O)[C@]3(C)CC[C@@]2([H])C1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
327.14Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP4.58Molar
Refractivity
88.38