9-Methoxycalamenene
PubChem CID: 593959
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| Compound Synonyms | 9-Methoxycalamenene, OWWZCXGTFKJCMP-UHFFFAOYSA-N, 4-Isopropyl-1-methoxy-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene, 4-Isopropyl-1-methoxy-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | COCC)CCCcc6cccc6)C))))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 260.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-4,7-dimethyl-1-propan-2-yl-2,3-dihydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H24O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCC2 |
| Inchi Key | OWWZCXGTFKJCMP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 9-methoxy calamenene |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | 9-Methoxycalamenene |
| Exact Mass | 232.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 232.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H24O/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)10-14(13)15/h6-7,10-11,13H,8-9H2,1-5H3 |
| Smiles | CC1=CC2=C(C=C1)C(CCC2C(C)C)(C)OC |
| 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 Anastatica Hierochuntica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1504695