(4aR,5R,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID: 101505289
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRZXHHLSYHIZNO-CTHBEMJXSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.525 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.3 |
| Compound Name | (4aR,5R,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7024955999999998 |
| Inchi | InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12+,14+,15+/m0/s1 |
| Smiles | CC1=C2C[C@@H]3[C@](CCC[C@@]3(C)O)(C[C@@H]2OC1=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients