trans-4-Methoxythujane
PubChem CID: 129845680
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| Compound Synonyms | trans-4-Methoxythujane, trans-4-methoxy thujane, CHEBI:167333, (1R,5R)-4-methoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane |
|---|---|
| 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 | C1CC2CC2C1 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | COCC)CC[C@][C@H]5C3))CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,5R)-4-methoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O |
| Scaffold Graph Node Bond Level | C1CC2CC2C1 |
| Inchi Key | SCWGDYORLGVQND-KHUXNXPUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | trans-4-methoxythujane |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | trans-4-Methoxythujane |
| Exact Mass | 168.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 168.28 |
| Gi Absorption | True |
| 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/C11H20O/c1-8(2)11-6-5-10(3,12-4)9(11)7-11/h8-9H,5-7H2,1-4H3/t9-,10?,11+/m0/s1 |
| Smiles | CC(C)[C@]12CCC([C@@H]1C2)(C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1866