1-[(1S,2R,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene
PubChem CID: 13846426
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL5275923, DTXSID101128155, 70280-35-2, rel-1,1a(2)-[(1R,2S,3R,4S)-3,4-Dimethyl-1,2-cyclobutanediyl]bis[2,4,5-trimethoxybenzene] |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of Piper cubeba (cubeb pepper). Heterotropan is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1S,2R,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCERJEZPIONOJU-HFSFOFKDSA-N |
| Fcsp3 | 0.5 |
| Logs | -6.039 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.281 |
| Synonyms | Heterotropan |
| Compound Name | 1-[(1S,2R,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.283686800000001 |
| Inchi | InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14+,23-,24+ |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients