(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulene-5-carboxylic acid
PubChem CID: 118711726
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| Compound Synonyms | CHEMBL3326607 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C13H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFSIJANEHQYGIW-SFGNSQDASA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.644 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.131 |
| Compound Name | (5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1034607999999997 |
| Inchi | InChI=1S/C13H18O3/c1-7-3-4-9(13(15)16)5-11-8(2)12(14)6-10(7)11/h7,9-10H,3-6H2,1-2H3,(H,15,16)/t7-,9+,10-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all