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alpha-Himachalene

PubChem CID: 520909

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Compound Synonyms alpha-Himachalene, .alpha.-Himachalene, CHEBI:49214, 3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene, 1H-Benzocycloheptene, 2,4a.alpha.,5,6,7,8,9,9a.alpha.-octahydro-3,5,5-trimethyl-9-methylene-, 1H-Benzocycloheptene, 2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-methylene-, cis-, 3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene, 3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene, a-Himachalene, 3,5,5-Trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo(7)annulene, 3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo(7)annulene, 3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo(7)annulene, 1H-Benzocycloheptene,2,4a,, Q27121537, 1H-Benzocycloheptene, 2,4aalpha,5,6,7,8,9,9aalpha-octahydro-3,5,5-trimethyl-9-methylene-, 3,5,5-Trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[a]cycloheptene #
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Description Alpha-himachalene is a member of the class of compounds known as himachalane and lippifoliane sesquiterpenoids. Himachalane and lippifoliane sesquiterpenoids are diterpenoids with a structure based on either the himachalane or the lippifoliane skeleton. Alpha-himachalene can be found in anise and common oregano, which makes alpha-himachalene a potential biomarker for the consumption of these food products.
Isotope Atom Count 0.0
Molecular Complexity 293.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene
Prediction Hob 1.0
Class Prenol lipids
Xlogp 4.5
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Molecular Formula C15H24
Prediction Swissadme 0.0
Inchi Key ZJSIKVDEOWWVEH-UHFFFAOYSA-N
Fcsp3 0.7333333333333333
Logs -6.325
Rotatable Bond Count 0.0
Logd 4.582
Synonyms &alpha, -himachalene, alpha-Himachalene, 3,5,5-Trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene, a-Himachalene, Α-himachalene
Compound Name alpha-Himachalene
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 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Esol -3.9168133999999997
Inchi InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3
Smiles CC1=CC2C(CC1)C(=C)CCCC2(C)C
Nring 2.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Himachalane and lippifoliane sesquiterpenoids