(2R,3R)-4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)-3-methylbutan-1-ol
PubChem CID: 162935675
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IBWDIWJSTMGXPR-CJNGLKHVSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | (2R,3R)-4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)-3-methylbutan-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)-3-methylbutan-1-ol |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.523924200000001 |
| Inchi | InChI=1S/C20H22O5/c1-13(6-14-2-4-17-19(8-14)24-11-22-17)16(10-21)7-15-3-5-18-20(9-15)25-12-23-18/h2-5,8-9,13,16,21H,6-7,10-12H2,1H3/t13-,16+/m1/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](CC3=CC4=C(C=C3)OCO4)CO |
| Xlogp | 4.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H22O5 |
- 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