(8R,8aR,9aS)-8,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo[f][1]benzofuran-2-one
PubChem CID: 44254427
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R,8aR,9aS)-8,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTEGJRFURGVUIE-YUELXQCFSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.561 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.783 |
| Compound Name | (8R,8aR,9aS)-8,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| 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 | -1.8505909999999997 |
| Inchi | InChI=1S/C15H18O4/c1-8-4-5-12(16)14(3)7-15(18)11(6-10(8)14)9(2)13(17)19-15/h4,6,12,16,18H,5,7H2,1-3H3/t12-,14-,15+/m1/s1 |
| Smiles | CC1=CC[C@H]([C@]2(C1=CC3=C(C(=O)O[C@]3(C2)O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients