(5S,8R)-8-ethoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran
PubChem CID: 163001113
Connections displayed (default: 10).
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| Topological Polar Surface Area | 22.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,8R)-8-ethoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVIQHIOFHODENX-IINYFYTJSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -5.812 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.16 |
| Compound Name | (5S,8R)-8-ethoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.293764515789473 |
| Inchi | InChI=1S/C17H22O2/c1-5-18-14-7-6-10(2)16-12(4)17-11(3)9-19-15(17)8-13(14)16/h8-10,14H,5-7H2,1-4H3/t10-,14+/m0/s1 |
| Smiles | CCO[C@@H]1CC[C@@H](C2=C(C3=C(C=C12)OC=C3C)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