Structure Database (LMSD)

Common Name
(+)-guaia-6,9-diene
Systematic Name
guaia-6,9-diene
Synonyms
  • (1S,3aR,8aR)-1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene
  • (1S,3aR,8aR)-7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene
LM ID
LMPR0103410004
Formula
C15H24
Exact Mass
Calculate m/z
204.1878
Status
Curated
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]
Guaiane sesquiterpenoids [PR010341]

String Representations

InChiKey (Click to copy)
RCMUGHFHXFHKNW-QEJZJMRPSA-N
InChi (Click to copy)
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1
SMILES (Click to copy)
C1[C@H](C)[C@]2([C@]([H])(C(C)=CCC(C(C)C)=C2)C1)[H]

Other Databases

CHEBI ID
49204
PubChem CID
14190790

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 238.06
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 4.58
Molar Refractivity 66.67

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Created at
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Updated at
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