1-[(1R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene
PubChem CID: 5319212
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| Topological Polar Surface Area | 55.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(1R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCERJEZPIONOJU-VZYUJMJGSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 1-[(1R,3S)-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 |
| Brenk Violation | False |
| 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-/m0/s1 |
| Smiles | C[C@H]1C([C@H](C1C2=CC(=C(C=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients