1-[(2R,5R,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
PubChem CID: 11230153
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(2R,5R,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C14H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHZBKRYUXNEVME-FRIOWNFISA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -2.632 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.44 |
| Compound Name | 1-[(2R,5R,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 238.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7367273999999997 |
| Inchi | InChI=1S/C14H22O3/c1-8-12(16)6-13(17)11-5-4-10(9(2)15)7-14(8,11)3/h5,8,10,12-13,16-17H,4,6-7H2,1-3H3/t8-,10-,12-,13-,14-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=O)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