Austrobailignan 7
PubChem CID: 10088741
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Austrobailignan 7, 55890-25-0, 4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol, Austrobailignin, 4-((2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenol, YC8Z7CAH3U, CHEMBL3896728, SCHEMBL12604782, CHEBI:175347, DTXSID801316321, 4-[(2R,3S,4S,5S)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol, Phenol, 4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxy-, Phenol, 4-[5-(1,3-benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxy-, [2R-(2alpha,3alpha,4beta,5alpha)]- |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JPDORDSJPIKURD-UAFHBQARSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.226 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.865 |
| Compound Name | Austrobailignan 7 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.595924200000001 |
| Inchi | InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients