5-[(2S,3R,3aS,7aR)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-2-yl]-1,3-benzodioxole
PubChem CID: 163051713
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| Topological Polar Surface Area | 46.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(2S,3R,3aS,7aR)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-2-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIOOBLCSDJRYEN-AKQDLLBKSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -6.386 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.873 |
| Compound Name | 5-[(2S,3R,3aS,7aR)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-2-yl]-1,3-benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.919060030769231 |
| Inchi | InChI=1S/C21H26O5/c1-5-6-15-9-10-21(23-4)20(12-15,22-3)14(2)19(26-21)16-7-8-17-18(11-16)25-13-24-17/h5,7-8,11-12,14,19H,1,6,9-10,13H2,2-4H3/t14-,19+,20+,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(CC2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients