Structure Database (LMSD)

Common Name
(+)-12-Isocopalene-15,16-dial
Systematic Name
Synonyms
LM ID
LMPR0104110001
Formula
C20H30O2
Exact Mass
Calculate m/z
302.22458
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Isocopalane and spongiane diterpenoids [PR010411]

String Representations

InChiKey (Click to copy)
NPOWRDFGFIYMIY-FNBBUQMSSA-N
InChi (Click to copy)
InChI=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(19)20/h6,12-13,15-17H,5,7-11H2,1-4H3/t15?,16-,17?,19-,20-/m0/s1
SMILES (Click to copy)
C1CC[C@]2(C)C3CC=C(C=O)C(C=O)[C@]3(C)CC[C@@]2([H])C1(C)C

Other Databases

PubChem CID
42608218

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 327.14
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.58
Molar Refractivity 88.38

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Created at
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Updated at
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