Structure Database (LMSD)

OH
Common Name
5-(1-hydroxypropan-2-yl)isolongifol-4-ene
Systematic Name
2-[(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl]propan-1-ol
Synonyms
  • 2-(2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-4-en-5-yl)propan-1-ol
LM ID
LMPR0103500004
Formula
C18H30O
Exact Mass
Calculate m/z
262.229665
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)
LJYDKYKZGGROIV-BGSKQBQJSA-N
InChi (Click to copy)
InChI=1S/C18H30O/c1-12(11-19)14-7-8-16(2,3)18-9-6-13(10-18)17(4,5)15(14)18/h7,12-13,15,19H,6,8-11H2,1-5H3/t12?,13-,15?,18-/m0/s1
SMILES (Click to copy)
C1C[C@]23C[C@H]1C(C)(C)C2C(C(C)CO)=CCC3(C)C

References

Other Databases

CHEBI ID
48322
PubChem CID
24755578

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 289.03
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.70
Molar Refractivity 80.27

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Created at
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Updated at
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