(+)-Endo-beta-bergamotene
PubChem CID: 12300073
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| Compound Synonyms | (+)-endo-beta-bergamotene, (+)-cis-beta-bergamotene, (Z)-alpha-Bergamotene, beta-Bergamotene, cis-, 15438-93-4, AAL9723E26, UNII-AAL9723E26, CHEBI:61678, (Z)-.ALPHA.-BERGAMOTENE, .BETA.-BERGAMOTENE, CIS-, (+)-ENDO-.BETA.-BERGAMOTENE, (1S,5S,6S)-6-Methyl-2-methylene-6-(4-methyl-3-penten-1-yl)bicyclo(3.1.1)heptane, Bicyclo(3.1.1)heptane, 6-methyl-2-methylene-6-(4-methyl-3-penten-1-yl)-, (1S,5S,6S)-, (1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane, beta-Bergamotene, (1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane, 6895-56-3, (1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo(3.1.1)heptane, (1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo(3.1.1)heptane, DTXSID401336983, (+)-CIS-.BETA.-BERGAMOTENE, C19737, Q27131276, (1S,5S,6S)-6-Methyl-2-methylene-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]heptane |
|---|---|
| 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 | CC1CCC2CC1C2 |
| Np Classifier Class | Bergamotane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@@]C)[C@H]CCC=C)[C@@H]6C6))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC1C2 |
| Inchi Key | DGZBGCMPRYFWFF-KKUMJFAQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | beta-bergamotene, β-bergamotene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | (+)-Endo-beta-bergamotene |
| 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 |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1 |
| Smiles | CC(=CCC[C@]1([C@H]2CCC(=C)[C@@H]1C2)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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