rel-4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
PubChem CID: 13844305
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| Compound Synonyms | 130008-79-6, rel-4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol, 4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol, CHEMBL4206271, DB-298960 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 388.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDDILOVMGWUNGD-ZIAGYGMSSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.614 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.675 |
| Compound Name | rel-4-[(2R,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.100929600000001 |
| Inchi | InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14-/m1/s1 |
| Smiles | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casuarina Equisetifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients