Structure Database (LMSD)

OH
Common Name
5-(3-hydroxybutan-2-yl)isolongifol-5-ene
Systematic Name
3-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl]butan-2-ol
Synonyms
  • 3-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-en-5-yl)butan-2-ol
LM ID
LMPR0103500009
Formula
C19H32O
Exact Mass
Calculate m/z
276.245315
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Longifolane sesquiterpenoids [PR010350]

String Representations

InChiKey (Click to copy)
FUGCDICKIUVODR-LQEHGROVSA-N
InChi (Click to copy)
InChI=1S/C19H32O/c1-12(13(2)20)15-8-9-17(3,4)19-10-7-14(11-19)18(5,6)16(15)19/h12-14,20H,7-11H2,1-6H3/t12?,13?,14-,19-/m0/s1
SMILES (Click to copy)
C1C[C@]23C[C@H]1C(C)(C)C2=C(C(C)C(O)C)CCC3(C)C

References

Other Databases

CHEBI ID
48327
PubChem CID
24755573

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 306.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.23
Molar Refractivity 84.95

Admin

Created at
-
Updated at
-