(2R,3R,3aR,7R,7aR)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,7-tetrahydro-1-benzofuran-7a-ol
PubChem CID: 162901537
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,3aR,7R,7aR)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,7-tetrahydro-1-benzofuran-7a-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YQDLGYYODFNCTJ-ZTHJXWBPSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.683 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.106 |
| Compound Name | (2R,3R,3aR,7R,7aR)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,7-tetrahydro-1-benzofuran-7a-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.747329044444445 |
| Inchi | InChI=1S/C21H26O6/c1-5-8-20-11-15(23-3)10-18(24-4)21(20,22)27-19(13(20)2)14-6-7-16-17(9-14)26-12-25-16/h5-7,9-10,13,18-19,22H,1,8,11-12H2,2-4H3/t13-,18+,19+,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H](O[C@@]2([C@@]1(CC(=C[C@H]2OC)OC)CC=C)O)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients