4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]phenol
PubChem CID: 44450608
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| Compound Synonyms | CHEMBL261196 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C19H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USIMVYHZXYVIRF-ZIAGYGMSSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.158 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.774 |
| Compound Name | 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.127804763636363 |
| Inchi | InChI=1S/C19H22O3/c1-13(9-15-3-6-17(20)7-4-15)14(2)10-16-5-8-18-19(11-16)22-12-21-18/h3-8,11,13-14,20H,9-10,12H2,1-2H3/t13-,14-/m1/s1 |
| Smiles | C[C@H](CC1=CC=C(C=C1)O)[C@H](C)CC2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iryanthera Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all