(1R,5R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
PubChem CID: 91753502
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| Compound Synonyms | cis-.alpha.-Bergamotene, CHEBI:176809, YMBFCQPIMVLNIU-GRKKQISMSA-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 |
| Description | Constituent of oils of carrot (Daucus carota), bergamot (Citrus bergamia), also lime (Citrus aurantifolia), citron (Citrus medica) and cottonseed oil (Gossypium hirsutum). alpha-Bergamotene is found in many foods, some of which are fats and oils, sweet basil, sweet orange, and lemon. |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,5R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMBFCQPIMVLNIU-GRKKQISMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.238 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.242 |
| Synonyms | Bergamotene, a-Bergamotene, Α-bergamotene, cis-alpha-bergamotene, cis-α-bergamotene, cis-α-bergamotene*, α cis bergamotene, α-cis bergamotene, α-cis-bergamotene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | (1R,5R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| 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?/m1/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 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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