(4R,4aR,5S)-4-ethoxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 163004118
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aR,5S)-4-ethoxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NVLKRIFJOPPSSC-GLZQIGESSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.367 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.758 |
| Compound Name | (4R,4aR,5S)-4-ethoxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.204532 |
| Inchi | InChI=1S/C17H22O3/c1-5-19-15-14-11(3)16(18)20-13(14)9-12-8-6-7-10(2)17(12,15)4/h8-10,15H,5-7H2,1-4H3/t10-,15-,17+/m0/s1 |
| Smiles | CCO[C@H]1C2=C(C(=O)OC2=CC3=CCC[C@@H]([C@@]13C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lenis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinopsis Spachiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Launaea Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Macrotomia Ugamensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piptanthus Mongolicus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Piptanthus Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Reichardia Gaditana (Plant) Rel Props:Source_db:cmaup_ingredients