(4aR,6S,8aR)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
PubChem CID: 102135971
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,6S,8aR)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C14H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQDPINWRWLARPI-YUTCNCBUSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.75 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.997 |
| Compound Name | (4aR,6S,8aR)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one |
| 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 | -1.4596281999999998 |
| Inchi | InChI=1S/C14H20O3/c1-9-6-12(16)8-13(3)5-4-11(10(2)15)7-14(9,13)17/h6,11,17H,4-5,7-8H2,1-3H3/t11-,13+,14-/m0/s1 |
| Smiles | CC1=CC(=O)C[C@@]2([C@@]1(C[C@H](CC2)C(=O)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients