4-[(1S,2R,3S)-4-(1,3-benzodioxol-5-yl)-1-methoxy-2,3-dimethylbutyl]-2-methoxyphenol
PubChem CID: 162939663
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(1S,2R,3S)-4-(1,3-benzodioxol-5-yl)-1-methoxy-2,3-dimethylbutyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTPIPDMTEBZKCI-QTCYRWPVSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.277 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.105 |
| Compound Name | 4-[(1S,2R,3S)-4-(1,3-benzodioxol-5-yl)-1-methoxy-2,3-dimethylbutyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.827229261538462 |
| Inchi | InChI=1S/C21H26O5/c1-13(9-15-5-8-18-20(10-15)26-12-25-18)14(2)21(24-4)16-6-7-17(22)19(11-16)23-3/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14+,21-/m0/s1 |
| Smiles | C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)[C@@H](C3=CC(=C(C=C3)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients