Thujol
PubChem CID: 12304603
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| Compound Synonyms | Thujol, Thujyl alcohol, 3-Thujol, Neo iso-3-Thujol, 7712-79-0, DTXSID50486714, DZVXRFMREAADPP-JXUBOQSCSA-N, C20261 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZVXRFMREAADPP-JXUBOQSCSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.902 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.568 |
| Synonyms | (+)-3-Thujanol, (+)-Isothujol, 3-Thujanol, 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-ol, Isothujol |
| Compound Name | Thujol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| 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 |
| Esol | -2.3368686 |
| 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-/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@]2(C[C@@H]1O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients