(8S,8aR)-3,8-dimethyl-5-propan-2-yl-1,7,8,8a-tetrahydroazulene-2,6-dione
PubChem CID: 162952341
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,8aR)-3,8-dimethyl-5-propan-2-yl-1,7,8,8a-tetrahydroazulene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHOOTLGNMYEPGZ-JOYOIKCWSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.822 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.471 |
| Compound Name | (8S,8aR)-3,8-dimethyl-5-propan-2-yl-1,7,8,8a-tetrahydroazulene-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5815026 |
| Inchi | InChI=1S/C15H20O2/c1-8(2)11-6-13-10(4)14(16)7-12(13)9(3)5-15(11)17/h6,8-9,12H,5,7H2,1-4H3/t9-,12+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C(=CC2=C(C(=O)C[C@H]12)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angylocalyx Pynaertii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clitoria Ternatea (Plant) Rel Props:Source_db:cmaup_ingredients