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trans-alpha-Bergaptene

PubChem CID: 6428986

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Compound Synonyms cis-.alpha.-Bergamotene, trans-.alpha.-bergaptene, (Z)-.alpha.- bergamotene, YMBFCQPIMVLNIU-ZYOSVBKOSA-N
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC(C1)C2
Np Classifier Class Bergamotane sesquiterpenoids
Deep Smiles CC=CCCCC)[C@H]CC=C[C@@H]6C6))C)))))))))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CC2CC(C1)C2
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 304.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1S,5S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=CC2CC(C1)C2
Prediction Swissadme 0.0
Inchi Key YMBFCQPIMVLNIU-ZYOSVBKOSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -5.361
Rotatable Bond Count 3.0
Logd 4.87
Synonyms (z)- α -bergamotene, (z)-α -bergamotene, (z-alpha-bergamotene
Esol Class Moderately soluble
Functional Groups CC=C(C)C
Compound Name trans-alpha-Bergaptene
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
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.9725133999999995
Inchi InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m0/s1
Smiles CC1=CC[C@H]2C[C@@H]1C2(C)CCC=C(C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids