(3aR,5R,5aR,8aS,9aR)-8a-hydroxy-5-methyl-1-propan-2-ylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
PubChem CID: 44559409
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| Compound Synonyms | CHEMBL452233 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,5R,5aR,8aS,9aR)-8a-hydroxy-5-methyl-1-propan-2-ylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUZKNYOAJBNWNZ-WZIZPHDVSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.316 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.215 |
| Compound Name | (3aR,5R,5aR,8aS,9aR)-8a-hydroxy-5-methyl-1-propan-2-ylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1202584 |
| Inchi | InChI=1S/C16H20O4/c1-8(2)14-10-7-16(19)11(4-5-13(16)17)9(3)6-12(10)20-15(14)18/h4-5,9-12,19H,6-7H2,1-3H3/t9-,10+,11+,12-,16+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](C[C@@]3([C@H]1C=CC3=O)O)C(=C(C)C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients