(4aS,5R,8aR)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,9-tetrahydrobenzo[f][1]benzofuran-4,8-dione
PubChem CID: 162907753
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| Topological Polar Surface Area | 67.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5R,8aR)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,9-tetrahydrobenzo[f][1]benzofuran-4,8-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSTVAWBAYPLCTK-SOUVJXGZSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (4aS,5R,8aR)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,9-tetrahydrobenzo[f][1]benzofuran-4,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2532278421052627 |
| Inchi | InChI=1S/C15H18O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,13,18H,4-6H2,1-3H3/t13-,14-,15+/m0/s1 |
| Smiles | CC1=COC2=C1C(=O)[C@@H]3[C@](CCC(=O)[C@@]3(C2)C)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients