4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one
PubChem CID: 132519888
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4545902 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PXRMRTBZBVLHPQ-ZSGPHXLJSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.999 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.937 |
| Compound Name | 4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5073032 |
| Inchi | InChI=1S/C18H30O2/c1-13-8-10-18(4)15(12-19)6-5-7-16(18)17(13,3)11-9-14(2)20/h6,13,16,19H,5,7-12H2,1-4H3/t13-,16-,17+,18+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)C)CCC=C2CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caryopteris Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients