(3R,3aR,7'R,7aR)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
PubChem CID: 25199784
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,7'R,7aR)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OCIBRRBOOBNKJY-CUSFPLNKSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.994 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.341 |
| Compound Name | (3R,3aR,7'R,7aR)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3301838000000012 |
| Inchi | InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12?,13-,14?,15-,17-,19+,20?,21?/m1/s1 |
| Smiles | C[C@@]12CCCC3([C@@H]1[C@@H](OC2)OC)COC(=O)C45C3[C@@H](CC(C4)C(=C)C5=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Enanderianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients