(3S)-2,2,3-trimethyl-5-[(E)-prop-1-enyl]-3H-1-benzofuran
PubChem CID: 162991457
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-2,2,3-trimethyl-5-[(E)-prop-1-enyl]-3H-1-benzofuran |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C14H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXEPEHFXXORWGP-PORFMDCZSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.51 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.661 |
| Compound Name | (3S)-2,2,3-trimethyl-5-[(E)-prop-1-enyl]-3H-1-benzofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 202.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7686413999999995 |
| Inchi | InChI=1S/C14H18O/c1-5-6-11-7-8-13-12(9-11)10(2)14(3,4)15-13/h5-10H,1-4H3/b6-5+/t10-/m0/s1 |
| Smiles | C/C=C/C1=CC2=C(C=C1)OC([C@H]2C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients