6-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-1,3-benzodioxole
PubChem CID: 5319902
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| Topological Polar Surface Area | 55.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 543.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C23H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOPMRKPKXCYODT-YQNIGQJZSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -5.949 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.109 |
| Compound Name | 6-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4-methoxy-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2445270965517246 |
| Inchi | InChI=1S/C23H28O6/c1-12-13(2)22(15-9-17(25-4)18(26-5)10-16(15)24-3)21(12)14-7-19(27-6)23-20(8-14)28-11-29-23/h7-10,12-13,21-22H,11H2,1-6H3/t12-,13+,21?,22?/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C(C1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C=C4OC)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients