alpha, beta-Thujone
PubChem CID: 10931629
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| Compound Synonyms | alpha,beta-Thujone, 76231-76-0, THUJONE, alpha, beta-Thujone, DTXSID3040774, (1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one, UNII-86HK1QRJ4K, HSDB 8144, DTXCID601474050, Alpha,Beta-Thujone (>90%), (1S,5R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, 86HK1QRJ4K, ALPHA+BETA-THUJONE, Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,5R)-, Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1a,5a)]-, a,ss-Thujone, alpha , beta -Thujone, a,b-Thujone (>90%), .ALPHA.,.BETA.-THUJONE, CHEMBL3277899, Tox21_301840, AKOS015914170, HY-W751152, NCGC00255622-01, FT139145, CAS-76231-76-0, CS-0795550, (-)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one, 629-556-8 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C10H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | USMNOWBWPHYOEA-VWHDNNRLSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.271 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.039 |
| Compound Name | alpha, beta-Thujone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1479694 |
| Inchi | InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7?,8-,10+/m1/s1 |
| Smiles | CC1[C@H]2C[C@]2(CC1=O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all