(3aR,4aR,8R,8aS,9aS)-4a-hydroperoxy-8-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID: 162643848
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| Compound Synonyms | CHEMBL4776030 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4aR,8R,8aS,9aS)-4a-hydroperoxy-8-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BQOHWXIYPOOARZ-FMKNKJFCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.374 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.715 |
| Compound Name | (3aR,4aR,8R,8aS,9aS)-4a-hydroperoxy-8-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1482839999999994 |
| Inchi | InChI=1S/C15H20O5/c1-8-4-5-12(16)14(3)7-11-10(6-15(8,14)20-18)9(2)13(17)19-11/h10-12,16,18H,1-2,4-7H2,3H3/t10-,11+,12-,14+,15-/m1/s1 |
| Smiles | C[C@@]12C[C@H]3[C@H](C[C@]1(C(=C)CC[C@H]2O)OO)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients