5-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4,7-dimethoxy-1,3-benzodioxole
PubChem CID: 5319903
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| Topological Polar Surface Area | 64.599 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4,7-dimethoxy-1,3-benzodioxole |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBJQHNMYAWPHMI-BUTIDPASSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 5-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4,7-dimethoxy-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.326033012903227 |
| Inchi | InChI=1S/C24H30O7/c1-12-13(2)21(15-9-19(28-6)23-24(22(15)29-7)31-11-30-23)20(12)14-8-17(26-4)18(27-5)10-16(14)25-3/h8-10,12-13,20-21H,11H2,1-7H3/t12-,13+,20?,21?/m0/s1 |
| Smiles | C[C@H]1[C@H](C(C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C4C(=C3OC)OCO4)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients