2,9,9-Trimethyl-5-methylene-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID: 15098633
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| Compound Synonyms | .alpha.-Dehydro-ar-himachalene, LLYOXWSLVUQJHF-UHFFFAOYSA-N, 2,9,9-Trimethyl-5-methylene-6,7,8,9-tetrahydro-5H-benzo[7]annulene, 2,9,9-trimethyl-5-methylene-6,7,8,9-tetrahydro-5h-benzocycloheptene, 5H-Benzocycloheptene, 6,7,8,9-tetrahydro-2,9,9-trimethyl-5-methylene- |
|---|---|
| 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 | CC1CCCCC2CCCCC12 |
| Np Classifier Class | Himachalane sesquiterpenoids |
| Deep Smiles | Ccccccc6)CC)C)CCCC7=C |
| Heavy Atom Count | 15.0 |
| Scaffold Graph Node Level | CC1CCCCC2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethyl-9-methylidene-7,8-dihydro-6H-benzo[7]annulene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H20 |
| Scaffold Graph Node Bond Level | C=C1CCCCc2ccccc21 |
| Inchi Key | LLYOXWSLVUQJHF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | α-dehydro-ar-himachalene |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=C)C |
| Compound Name | 2,9,9-Trimethyl-5-methylene-6,7,8,9-tetrahydro-5H-benzo[7]annulene |
| Exact Mass | 200.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 200.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10H,2,5-6,9H2,1,3-4H3 |
| Smiles | CC1=CC2=C(C=C1)C(=C)CCCC2(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 5. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712210 - 6. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699388