(3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID: 5318779
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| Compound Synonyms | (+)-Karanone, CHEBI:228929, (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJZMUACYVPDSPJ-NJZAAPMLSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.598 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.254 |
| Compound Name | (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5533088 |
| Inchi | InChI=1S/C15H20O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h5,7-8,11,13H,1,6,9H2,2-4H3/t11-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CC=CC2=CC(=O)[C@H](C[C@]12C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients