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1H-Cycloprop(e)azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, (1aR,4R,4aR,7bS)-

PubChem CID: 521243

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Compound Synonyms 489-40-7, 1H-Cycloprop[e]azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, [1aR-(1a.alpha.,4.alpha.,4a.beta.,7b.alpha.)]-, (-)-alpha-Gurjunene, 1H-Cycloprop[e]azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, (1aR,4R,4aR,7bS)-, 4-Aromadendrene, 1,1,4,7-Tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene, 1H-Cycloprop(e)azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, (1aR,4R,4aR,7bS)-, 1H-Cycloprop[e]azulene, 1a.beta.,2,3,4,4a.alpha.,5,6,7b.beta.-octahydro-1,1,4.beta.,7-tetramethyl-, (-)-.alpha.-Gurjunene, .alpha.-Gurjunene, 1-Epi-a-gurjunene, 1-Epi-alpha-gurjunene, CID 16213731, (-)-I+/--gurjunene, DTXSID70859406, (4R,4aR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene, SPCXZDDGSGTVAW-UHFFFAOYSA-N, 1H-Cycloprop(e)azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, (1aR-(1aalpha,4alpha,4abeta,7balpha))-, DB-017838, NS00013065, 1,1,4,7-Tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene #, 1H-Cycloprop[e]azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, (1a.alpha.,4.alpha.,4a.beta.,7b.alpha.)-
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Description 1-epi-alpha-gurjunene is a member of the class of compounds known as 5,10-cycloaromadendrane sesquiterpenoids. 5,10-cycloaromadendrane sesquiterpenoids are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Within the cell, 1-epi-alpha-gurjunene is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space.
Isotope Atom Count 0.0
Molecular Complexity 321.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene
Prediction Hob 1.0
Class Prenol lipids
Xlogp 4.1
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Molecular Formula C15H24
Prediction Swissadme 0.0
Inchi Key SPCXZDDGSGTVAW-UHFFFAOYSA-N
Fcsp3 0.8666666666666667
Logs -6.425
Rotatable Bond Count 0.0
Logd 4.593
Synonyms (-)-&alpha, -gurjunene, &alpha, -gurgujene, &alpha, -gurjenene, &alpha, -gurjinene, &alpha, -gurjunene, a-Gurjunene, Alpha-guriunene, alpha-Gurjunene, Gurjunene, 1-Epi-a-gurjunene, 4-Aromadendrene, 1-Epi-α-gurjunene
Compound Name 1H-Cycloprop(e)azulene, 1a,2,3,4,4a,5,6,7b-octahydro-1,1,4,7-tetramethyl-, (1aR,4R,4aR,7bS)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Esol -3.690013399999999
Inchi InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3
Smiles CC1CCC2C(C2(C)C)C3=C(CCC13)C
Nring 3.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent 5,10-cycloaromadendrane sesquiterpenoids