Structure database (LMSD)

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LM IDLMPR0103410004
Common Name(+)-guaia-6,9-diene
Systematic Nameguaia-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
Exact Mass
204.1878 (neutral)    Calculate m/z:
FormulaC15H24
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Guaiane sesquiterpenoids [PR010341]
PubChem CID14190790
CHEBI ID49204
InChIKeyRCMUGHFHXFHKNW-QEJZJMRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C1[C@H](C)[C@]2([C@]([H])(C(C)=CCC(C(C)C)=C2)C1)[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
238.06Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.58Molar
Refractivity
66.67