beta-Calacorene
PubChem CID: 529621
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| Compound Synonyms | beta-Calacorene, .beta.-Calacorene, 50277-34-4, 4-Isopropyl-6-methyl-1-methylene-1,2,3,4-tetrahydronaphthalene, 7-methyl-4-methylidene-1-propan-2-yl-2,3-dihydro-1H-naphthalene, Naphthalene, 1,2,3,4-tetrahydro-6-methyl-1-methylene-4-(1-methylethyl)-, CHEBI:230232, Isopropoxy(isopropyl)dimethylsilane, DTXSID301037398, DB-259076, Q67879717, 1,2,3,4-Tetrahydro-6-methyl-1-methylene-4-isopropylnaphthalene |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CCCCCC=C)cc6ccC)cc6))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methyl-4-methylidene-1-propan-2-yl-2,3-dihydro-1H-naphthalene |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H20 |
| Scaffold Graph Node Bond Level | C=C1CCCc2ccccc21 |
| Inchi Key | KFYISTOZYAKAPV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | b-Calacorene, Β-calacorene, beta-calacorene, β- calacorene, β-calacorene, β-calacorene + unknown, β-calacorene + unknown |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=C)C |
| Compound Name | beta-Calacorene |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,13H,4,6,8H2,1-3H3 |
| Smiles | CC1=CC2=C(C=C1)C(=C)CCC2C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
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