(3R,3aR,5aR,9bS)-3a-hydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID: 101673189
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | JJTIUYSMVWORIT-OBCWZRDOSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | (3R,3aR,5aR,9bS)-3a-hydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,3aR,5aR,9bS)-3a-hydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.6268955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h10,12,17H,4-8H2,1-3H3/t10-,12-,14+,15+/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]2[C@]1(CC[C@@]3(C2=C(CCC3)C)C)O |
| Xlogp | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H22O3 |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Source_db:cmaup_ingredients