Benzenemethanol, alpha-[(1R)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3,5-dimethoxy-, (alphaS)-rel-
PubChem CID: 25751147
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| Compound Synonyms | CHEMBL3949874, 108907-53-5, Benzenemethanol, alpha-[(1R)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3,5-dimethoxy-, (alphaS)-rel-, DTXSID801111416, BDBM50202471, rel-(I+/-S)-I+/--[(1R)-1-[2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3,5-dimethoxybenzenemethanol |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,6-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJVOBQHHQSQIMW-ZUOKHONESA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.238 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.045 |
| Compound Name | Benzenemethanol, alpha-[(1R)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3,5-dimethoxy-, (alphaS)-rel- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.368952696551724 |
| Inchi | InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3/t13-,20-/m1/s1 |
| Smiles | C[C@H]([C@H](C1=CC(=C(C(=C1)OC)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients