(4aS,7R,8aS)-7,8a-diacetyl-4a-methyl-3,4,5,6,7,8-hexahydrochromen-2-one
PubChem CID: 156009984
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| Compound Synonyms | CHEMBL4633354 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,7R,8aS)-7,8a-diacetyl-4a-methyl-3,4,5,6,7,8-hexahydrochromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C14H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RZGDLEBDGWBQOE-KWCYVHTRSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -2.885 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.119 |
| Compound Name | (4aS,7R,8aS)-7,8a-diacetyl-4a-methyl-3,4,5,6,7,8-hexahydrochromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8897219999999995 |
| Inchi | InChI=1S/C14H20O4/c1-9(15)11-4-6-13(3)7-5-12(17)18-14(13,8-11)10(2)16/h11H,4-8H2,1-3H3/t11-,13+,14-/m1/s1 |
| Smiles | CC(=O)[C@@H]1CC[C@]2(CCC(=O)O[C@]2(C1)C(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients