Isoincensole acetate
PubChem CID: 6430771
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoincensole acetate, JGYQPJGHMBZUTL-BQOATZMYSA-N |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,5E,9E,12S)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGYQPJGHMBZUTL-OJJJATKISA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.792 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.034 |
| Compound Name | Isoincensole acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7336 |
| Inchi | InChI=1S/C21H34O3/c1-16(2)21-13-12-17(3)10-8-6-7-9-11-19(23-18(4)22)20(5,24-21)14-15-21/h6-7,12,16,19H,8-11,13-15H2,1-5H3/b7-6+,17-12+/t19-,20?,21+/m0/s1 |
| Smiles | C/C/1=C\C[C@@]2(CCC(O2)([C@H](CC/C=C/CC1)OC(=O)C)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients