Canusesnol A
PubChem CID: 11161037
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Canusesnol A, 816456-90-3, (4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one, AKOS032961766, FS-9062, CS-0023796, (4AS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2(4aH)-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTXZXLMTNCLDCE-CABCVRRESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.598 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.045 |
| Compound Name | Canusesnol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1072956 |
| Inchi | InChI=1S/C15H22O3/c1-10-11-9-15(18,13(2,3)17)8-7-14(11,4)6-5-12(10)16/h5-6,17-18H,7-9H2,1-4H3/t14-,15+/m1/s1 |
| Smiles | CC1=C2C[C@@](CC[C@]2(C=CC1=O)C)(C(C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients