(1S,4aS,8aS)-5-(hydroxymethyl)-1,4a,6-trimethyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione
PubChem CID: 162925141
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,8aS)-5-(hydroxymethyl)-1,4a,6-trimethyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C14H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CAXDJVDNOSKZLQ-BXGCZWRVSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -0.939 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.257 |
| Compound Name | (1S,4aS,8aS)-5-(hydroxymethyl)-1,4a,6-trimethyl-3,4,8,8a-tetrahydro-1H-naphthalene-2,7-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5856281999999997 |
| Inchi | InChI=1S/C14H20O3/c1-8-10-6-13(17)9(2)11(7-15)14(10,3)5-4-12(8)16/h8,10,15H,4-7H2,1-3H3/t8-,10-,14-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC(=O)C(=C([C@]2(CCC1=O)C)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients