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(4E,7E)-1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

PubChem CID: 22559443

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Compound Synonyms 19888-33-6, (4E,7E)-1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene, (4Z,7Z)-1,5,9,9-TETRAMETHYL-12-OXABICYCLO[9.1.0]DODECA-4,7-DIENE, humuleneoxide,1,5,9,9-tetramethyl-12-oxabicyclododeca-4,7-diene
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 12.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC2CC2CCCC1
Np Classifier Class Humulane sesquiterpenoids
Deep Smiles C/C=C/CCCC)OC3CC/C=CC%12)))C)C
Heavy Atom Count 16.0
Classyfire Class Epoxides
Description Constituent of hops and wild ginger (Zingiber zerumbet). Humulene epoxide I is found in many foods, some of which are rosemary, alcoholic beverages, allspice, and herbs and spices.
Scaffold Graph Node Level C1CCCCC2OC2CCCC1
Isotope Atom Count 0.0
Molecular Complexity 324.0
Database Name fooddb_chem_all;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (4Z,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C15H24O
Scaffold Graph Node Bond Level C1=CCCC2OC2CCC=CC1
Inchi Key RKQDKXOBRXTSFS-QZFXXANLSA-N
Silicos It Class Soluble
Rotatable Bond Count 0.0
Synonyms alpha-Humulene oxide, Humulene epoxide, Humulene epoxide I, Humulene I epoxide, Humulene monoxide, Humulene oxide, Humulene oxide I, humulene monoxide, humulene oxide, humulene oxide i, humulene oxide', humulene oxide*, humulune oxide
Esol Class Soluble
Functional Groups C/C=C(C)C, C/C=CC, CC1OC1(C)C
Compound Name (4E,7E)-1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Exact Mass 220.183
Formal Charge 0.0
Monoisotopic Mass 220.183
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 220.35
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-
Smiles C/C/1=C/CCC2(C(O2)CC(/C=C\C1)(C)C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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