(5S)-3,4,5-trimethyl-5,6-dihydrobenzo[f][1]benzofuran
PubChem CID: 638210
Connections displayed (default: 10).
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| Topological Polar Surface Area | 13.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-3,4,5-trimethyl-5,6-dihydrobenzo[f][1]benzofuran |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C15H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQVWMDXKYQHJMP-VIFPVBQESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.928 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.175 |
| Compound Name | (5S)-3,4,5-trimethyl-5,6-dihydrobenzo[f][1]benzofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 212.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.388560399999999 |
| Inchi | InChI=1S/C15H16O/c1-9-5-4-6-12-7-13-15(10(2)8-16-13)11(3)14(9)12/h4,6-9H,5H2,1-3H3/t9-/m0/s1 |
| Smiles | C[C@H]1CC=CC2=CC3=C(C(=CO3)C)C(=C12)C |
| Nring | 9.0 |
| 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