(3S,3aS)-3-ethoxy-3,7,7-trimethyl-3a,4,6,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID: 5317526
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,3aS)-3-ethoxy-3,7,7-trimethyl-3a,4,6,7a-tetrahydro-1H-2-benzofuran-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C13H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMZZGLBLVAIHPM-BJEKPXQXSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -5.05 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.476 |
| Compound Name | (3S,3aS)-3-ethoxy-3,7,7-trimethyl-3a,4,6,7a-tetrahydro-1H-2-benzofuran-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1065591999999995 |
| Inchi | InChI=1S/C13H22O3/c1-5-15-13(4)10-6-9(14)7-12(2,3)11(10)8-16-13/h10-11H,5-8H2,1-4H3/t10-,11?,13-/m0/s1 |
| Smiles | CCO[C@@]1([C@H]2CC(=O)CC(C2CO1)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Alpina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients