(1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
PubChem CID: 10333888
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| Topological Polar Surface Area | 27.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C17H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYRVHIVQEKPZTE-SVZOTFJBSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -4.161 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.613 |
| Compound Name | (1R,3S,5aS,9aS,9bR)-1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7397296 |
| Inchi | InChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3/t12-,13+,14-,15+,17-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](O[C@@H]3OC)OC)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Source_db:cmaup_ingredients