Structure Database (LMSD)

Common Name
5-(1-methoxypropan-2-yl)isolongifol-5-ene
Systematic Name
(1R,8S)-5-(1-methoxypropan-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene
Synonyms
  • 5-(1-methoxyprop-2-yl)-2,2,7,7-tetramethyltricyclo[6.2.1.0(1,6)]undec-5-ene
LM ID
LMPR0103500016
Formula
C19H32O
Exact Mass
Calculate m/z
276.245315
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
OATGSVTXJNCBBR-YYVQVQHNSA-N
InChi (Click to copy)
InChI=1S/C19H32O/c1-13(12-20-6)15-8-9-17(2,3)19-10-7-14(11-19)18(4,5)16(15)19/h13-14H,7-12H2,1-6H3/t13?,14-,19-/m0/s1
SMILES (Click to copy)
C1C[C@]23C[C@H]1C(C)(C)C2=C(C(C)COC)CCC3(C)C

Other Databases

CHEBI ID
48335
PubChem CID
24755532

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 306.33
Topological Polar Surface Area 9.23
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 5.50
Molar Refractivity 85.13

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Created at
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Updated at
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