9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
PubChem CID: 586435
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| Compound Synonyms | 9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one, CTIYRPUTFCMREZ-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-ethoxy-10-oxatricyclo[7.2.1.01,6]dodecan-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C13H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTIYRPUTFCMREZ-UHFFFAOYSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.2 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.667 |
| Compound Name | 9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8248599999999997 |
| Inchi | InChI=1S/C13H20O3/c1-2-15-13-8-6-10-5-3-4-7-12(10,9-13)11(14)16-13/h10H,2-9H2,1H3 |
| Smiles | CCOC12CCC3CCCCC3(C1)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients