cis-Thujanol
PubChem CID: 3034320
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| Compound Synonyms | cis-Thujanol, (1R,3R)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hexan-3-ol, (1R,3R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Description | Cis-thujanol is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Cis-thujanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-thujanol can be found in pot marjoram, which makes cis-thujanol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Monoterpenoids |
| Molecular Formula | C10H18O |
| Inchi Key | DZVXRFMREAADPP-YDYPAMBWSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | Cis-thujol, Thujyl alcohol |
| Compound Name | cis-Thujanol |
| Kingdom | Organic compounds |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7?,8?,9-,10-/m1/s1 |
| Smiles | CC1[C@@H](C[C@@]2(C1C2)C(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all